mirror of
https://github.com/3dmol/3Dmol.js.git
synced 2026-06-04 08:39:49 +09:00
talk
This commit is contained in:
David Koes
1016
paper/talk/1fas.pqr
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1016
paper/talk/1fas.pqr
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paper/talk/1lo6.pdb
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paper/talk/1lo6.pdb
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paper/talk/1lo6_2FOFC.ccp4
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paper/talk/1lo6_2FOFC.ccp4
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paper/talk/3dmol.ipynb
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paper/talk/3dmol.ipynb
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paper/talk/3dmol.slides.html
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paper/talk/3dmol.slides.html
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paper/talk/4csv.ccp4.gz
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paper/talk/4csv.ccp4.gz
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paper/talk/4csv.pdb
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paper/talk/4csv.pdb
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paper/talk/Dt.cube
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paper/talk/Dt.cube
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paper/talk/ESP.cube
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paper/talk/ESP.cube
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paper/talk/TODO
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36
paper/talk/TODO
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|
||||
full screen correct
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zoom correct on cif grid
|
||||
autozoom at end
|
||||
|
||||
# Molecular Dynamics Trajectories
|
||||
|
||||
Topology (.gro, .prmtop, .pdb) loaded separately from trajectory (.mdcr, netcdf, mdserv URL).
|
||||
|
||||
|
||||
<br><br><br><br><br><br><br><br><br><br><br><br><br><br>
|
||||
|
||||
%%html
|
||||
<div style="height: 400px; width: 100%; z-index: -1;" class='viewerbackground' id='mdsim' ></div>
|
||||
|
||||
<script>
|
||||
$3Dmolpromise.then(function() {
|
||||
var mdviewer = $3Dmol.createViewer('mdsim');
|
||||
$3Dmol.get("https://3dmol.csb.pitt.edu/mdsrv/file/data/md.gro", function (data){
|
||||
var m = mdviewer.addModel(data, "gro");
|
||||
m.setStyle({cartoon:{},stick:{}});
|
||||
m.setStyle({resn:"SOL"},{sphere:{opacity:0.5}});
|
||||
|
||||
mdviewer.zoomTo();
|
||||
mdviewer.render( );
|
||||
var url = "https://3dmol.csb.pitt.edu/mdsrv/";
|
||||
var pathToFile = "data/md.xtc";
|
||||
|
||||
m.setCoordinatesFromURL(url, pathToFile)
|
||||
.then(function() {
|
||||
mdviewer.zoomTo();
|
||||
mdviewer.animate();
|
||||
}).catch().then(function() {});
|
||||
});
|
||||
});
|
||||
$(".jp-InputArea .o:contains(html)").closest('.jp-InputArea').hide();
|
||||
</script>
|
||||
5608
paper/talk/af.pdb
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paper/talk/af.pdb
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paper/talk/benzene-homo.cube
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paper/talk/benzene-homo.cube
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paper/talk/cifex.cif
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paper/talk/cifex.cif
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@@ -0,0 +1,222 @@
|
||||
data_HKUST-1Fm-3m
|
||||
_audit_creation_method 'generated by CrystalMaker X for macOS'
|
||||
_cell_length_a 26.343000
|
||||
_cell_length_b 26.343000
|
||||
_cell_length_c 26.343000
|
||||
_cell_angle_alpha 90.000000
|
||||
_cell_angle_beta 90.000000
|
||||
_cell_angle_gamma 90.000000
|
||||
|
||||
_symmetry_space_group_name_H-M 'F m -3 m'
|
||||
|
||||
loop_
|
||||
_symmetry_equiv_pos_as_xyz
|
||||
'+x,+y,+z'
|
||||
'+z,+x,+y'
|
||||
'+y,+z,+x'
|
||||
'+x,+y,-z'
|
||||
'+z,+x,-y'
|
||||
'+y,+z,-x'
|
||||
'-x,+y,+z'
|
||||
'-z,+x,+y'
|
||||
'-y,+z,+x'
|
||||
'-x,+y,-z'
|
||||
'-z,+x,-y'
|
||||
'-y,+z,-x'
|
||||
'+y,+x,+z'
|
||||
'+x,+z,+y'
|
||||
'+z,+y,+x'
|
||||
'+y,+x,-z'
|
||||
'+x,+z,-y'
|
||||
'+z,+y,-x'
|
||||
'+y,-x,+z'
|
||||
'+x,-z,+y'
|
||||
'+z,-y,+x'
|
||||
'+y,-x,-z'
|
||||
'+x,-z,-y'
|
||||
'+z,-y,-x'
|
||||
'-x,-y,-z'
|
||||
'-z,-x,-y'
|
||||
'-y,-z,-x'
|
||||
'-x,-y,+z'
|
||||
'-z,-x,+y'
|
||||
'-y,-z,+x'
|
||||
'+x,-y,-z'
|
||||
'+z,-x,-y'
|
||||
'+y,-z,-x'
|
||||
'+x,-y,+z'
|
||||
'+z,-x,+y'
|
||||
'+y,-z,+x'
|
||||
'-y,-x,-z'
|
||||
'-x,-z,-y'
|
||||
'-z,-y,-x'
|
||||
'-y,-x,+z'
|
||||
'-x,-z,+y'
|
||||
'-z,-y,+x'
|
||||
'-y,+x,-z'
|
||||
'-x,+z,-y'
|
||||
'-z,+y,-x'
|
||||
'-y,+x,+z'
|
||||
'-x,+z,+y'
|
||||
'-z,+y,+x'
|
||||
'+x,1/2+y,1/2+z'
|
||||
'1/2+x,1/2+y,+z'
|
||||
'1/2+x,+y,1/2+z'
|
||||
'+z,1/2+x,1/2+y'
|
||||
'1/2+z,1/2+x,+y'
|
||||
'1/2+z,+x,1/2+y'
|
||||
'+y,1/2+z,1/2+x'
|
||||
'1/2+y,1/2+z,+x'
|
||||
'1/2+y,+z,1/2+x'
|
||||
'+x,1/2+y,1/2-z'
|
||||
'1/2+x,1/2+y,-z'
|
||||
'1/2+x,+y,1/2-z'
|
||||
'+z,1/2+x,1/2-y'
|
||||
'1/2+z,1/2+x,-y'
|
||||
'1/2+z,+x,1/2-y'
|
||||
'+y,1/2+z,1/2-x'
|
||||
'1/2+y,1/2+z,-x'
|
||||
'1/2+y,+z,1/2-x'
|
||||
'-x,1/2+y,1/2+z'
|
||||
'1/2-x,1/2+y,+z'
|
||||
'1/2-x,+y,1/2+z'
|
||||
'-z,1/2+x,1/2+y'
|
||||
'1/2-z,1/2+x,+y'
|
||||
'1/2-z,+x,1/2+y'
|
||||
'-y,1/2+z,1/2+x'
|
||||
'1/2-y,1/2+z,+x'
|
||||
'1/2-y,+z,1/2+x'
|
||||
'-x,1/2+y,1/2-z'
|
||||
'1/2-x,1/2+y,-z'
|
||||
'1/2-x,+y,1/2-z'
|
||||
'-z,1/2+x,1/2-y'
|
||||
'1/2-z,1/2+x,-y'
|
||||
'1/2-z,+x,1/2-y'
|
||||
'-y,1/2+z,1/2-x'
|
||||
'1/2-y,1/2+z,-x'
|
||||
'1/2-y,+z,1/2-x'
|
||||
'+y,1/2+x,1/2+z'
|
||||
'1/2+y,1/2+x,+z'
|
||||
'1/2+y,+x,1/2+z'
|
||||
'+x,1/2+z,1/2+y'
|
||||
'1/2+x,1/2+z,+y'
|
||||
'1/2+x,+z,1/2+y'
|
||||
'+z,1/2+y,1/2+x'
|
||||
'1/2+z,1/2+y,+x'
|
||||
'1/2+z,+y,1/2+x'
|
||||
'+y,1/2+x,1/2-z'
|
||||
'1/2+y,1/2+x,-z'
|
||||
'1/2+y,+x,1/2-z'
|
||||
'+x,1/2+z,1/2-y'
|
||||
'1/2+x,1/2+z,-y'
|
||||
'1/2+x,+z,1/2-y'
|
||||
'+z,1/2+y,1/2-x'
|
||||
'1/2+z,1/2+y,-x'
|
||||
'1/2+z,+y,1/2-x'
|
||||
'+y,1/2-x,1/2+z'
|
||||
'1/2+y,1/2-x,+z'
|
||||
'1/2+y,-x,1/2+z'
|
||||
'+x,1/2-z,1/2+y'
|
||||
'1/2+x,1/2-z,+y'
|
||||
'1/2+x,-z,1/2+y'
|
||||
'+z,1/2-y,1/2+x'
|
||||
'1/2+z,1/2-y,+x'
|
||||
'1/2+z,-y,1/2+x'
|
||||
'+y,1/2-x,1/2-z'
|
||||
'1/2+y,1/2-x,-z'
|
||||
'1/2+y,-x,1/2-z'
|
||||
'+x,1/2-z,1/2-y'
|
||||
'1/2+x,1/2-z,-y'
|
||||
'1/2+x,-z,1/2-y'
|
||||
'+z,1/2-y,1/2-x'
|
||||
'1/2+z,1/2-y,-x'
|
||||
'1/2+z,-y,1/2-x'
|
||||
'-x,1/2-y,1/2-z'
|
||||
'1/2-x,1/2-y,-z'
|
||||
'1/2-x,-y,1/2-z'
|
||||
'-z,1/2-x,1/2-y'
|
||||
'1/2-z,1/2-x,-y'
|
||||
'1/2-z,-x,1/2-y'
|
||||
'-y,1/2-z,1/2-x'
|
||||
'1/2-y,1/2-z,-x'
|
||||
'1/2-y,-z,1/2-x'
|
||||
'-x,1/2-y,1/2+z'
|
||||
'1/2-x,1/2-y,+z'
|
||||
'1/2-x,-y,1/2+z'
|
||||
'-z,1/2-x,1/2+y'
|
||||
'1/2-z,1/2-x,+y'
|
||||
'1/2-z,-x,1/2+y'
|
||||
'-y,1/2-z,1/2+x'
|
||||
'1/2-y,1/2-z,+x'
|
||||
'1/2-y,-z,1/2+x'
|
||||
'+x,1/2-y,1/2-z'
|
||||
'1/2+x,1/2-y,-z'
|
||||
'1/2+x,-y,1/2-z'
|
||||
'+z,1/2-x,1/2-y'
|
||||
'1/2+z,1/2-x,-y'
|
||||
'1/2+z,-x,1/2-y'
|
||||
'+y,1/2-z,1/2-x'
|
||||
'1/2+y,1/2-z,-x'
|
||||
'1/2+y,-z,1/2-x'
|
||||
'+x,1/2-y,1/2+z'
|
||||
'1/2+x,1/2-y,+z'
|
||||
'1/2+x,-y,1/2+z'
|
||||
'+z,1/2-x,1/2+y'
|
||||
'1/2+z,1/2-x,+y'
|
||||
'1/2+z,-x,1/2+y'
|
||||
'+y,1/2-z,1/2+x'
|
||||
'1/2+y,1/2-z,+x'
|
||||
'1/2+y,-z,1/2+x'
|
||||
'-y,1/2-x,1/2-z'
|
||||
'1/2-y,1/2-x,-z'
|
||||
'1/2-y,-x,1/2-z'
|
||||
'-x,1/2-z,1/2-y'
|
||||
'1/2-x,1/2-z,-y'
|
||||
'1/2-x,-z,1/2-y'
|
||||
'-z,1/2-y,1/2-x'
|
||||
'1/2-z,1/2-y,-x'
|
||||
'1/2-z,-y,1/2-x'
|
||||
'-y,1/2-x,1/2+z'
|
||||
'1/2-y,1/2-x,+z'
|
||||
'1/2-y,-x,1/2+z'
|
||||
'-x,1/2-z,1/2+y'
|
||||
'1/2-x,1/2-z,+y'
|
||||
'1/2-x,-z,1/2+y'
|
||||
'-z,1/2-y,1/2+x'
|
||||
'1/2-z,1/2-y,+x'
|
||||
'1/2-z,-y,1/2+x'
|
||||
'-y,1/2+x,1/2-z'
|
||||
'1/2-y,1/2+x,-z'
|
||||
'1/2-y,+x,1/2-z'
|
||||
'-x,1/2+z,1/2-y'
|
||||
'1/2-x,1/2+z,-y'
|
||||
'1/2-x,+z,1/2-y'
|
||||
'-z,1/2+y,1/2-x'
|
||||
'1/2-z,1/2+y,-x'
|
||||
'1/2-z,+y,1/2-x'
|
||||
'-y,1/2+x,1/2+z'
|
||||
'1/2-y,1/2+x,+z'
|
||||
'1/2-y,+x,1/2+z'
|
||||
'-x,1/2+z,1/2+y'
|
||||
'1/2-x,1/2+z,+y'
|
||||
'1/2-x,+z,1/2+y'
|
||||
'-z,1/2+y,1/2+x'
|
||||
'1/2-z,1/2+y,+x'
|
||||
'1/2-z,+y,1/2+x'
|
||||
|
||||
loop_
|
||||
_atom_site_label
|
||||
_atom_site_type_symbol
|
||||
_atom_site_occupancy
|
||||
_atom_site_fract_x
|
||||
_atom_site_fract_y
|
||||
_atom_site_fract_z
|
||||
C C 1.0 0.3219926 0.1780074 0.8870003
|
||||
C_1 C 1.0 0.2968056 0.2031944 0.9313006
|
||||
C_2 C 1.0 0.3654956 0.1993983 0.8654956
|
||||
Cu Cu 1.0 0.2852655 0.7852655 0.5
|
||||
H H 1.0 0.036243 0.1414797 0.8585203
|
||||
H_1 H 1.0 0.3802054 0.2280018 0.8802054
|
||||
O O 1.0 0.3166401 0.2431291 0.9477565
|
||||
O_1 O 1.0 0.3434024 0.8434024 0.5
|
||||
|
||||
BIN
paper/talk/colab.png
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BIN
paper/talk/colab.png
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Binary file not shown.
|
After Width: | Height: | Size: 543 KiB |
BIN
paper/talk/develop.png
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BIN
paper/talk/develop.png
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Binary file not shown.
|
After Width: | Height: | Size: 94 KiB |
864
paper/talk/docked.sdf
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864
paper/talk/docked.sdf
Normal file
@@ -0,0 +1,864 @@
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-13.4361 15.3718 42.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.3721 15.7610 41.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1923 15.3053 40.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.2984 14.4469 39.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0973 14.4899 41.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.3206 12.3031 41.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.3204 13.7548 41.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.4940 14.4405 41.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.6086 13.7626 41.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.7058 12.4336 42.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.5844 11.6957 41.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.7060 14.4670 42.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.6801 15.4465 41.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-19.5546 14.0156 42.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.3580 15.9636 44.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.5615 16.4174 45.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.4548 17.6308 45.8028 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.7639 17.6024 45.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6032 17.0657 43.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.7199 15.7818 43.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.6750 17.7519 46.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6330 13.2596 38.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6872 12.3589 36.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.5052 11.7306 36.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2747 11.9950 37.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2145 12.8908 38.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3932 13.5503 38.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.5486 10.8682 35.5004 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-8.51547
|
||||
|
||||
> <CNNscore>
|
||||
0.9024405479
|
||||
|
||||
> <CNNaffinity>
|
||||
6.7877349854
|
||||
|
||||
> <CNN_VS>
|
||||
6.1255273819
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.2756775022
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-13.2342 13.7968 39.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1824 14.6740 39.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1414 15.5925 40.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3589 15.3427 41.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0483 14.2090 40.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.5116 14.4457 41.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.3377 13.6177 41.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.4542 12.2552 41.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.6391 11.7196 41.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.7685 12.3976 41.7951 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.7238 13.7467 41.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.6990 10.4089 41.6043 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.8928 9.8714 41.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.5501 9.9638 41.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6660 13.1308 37.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.8983 12.1247 36.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.6677 11.9110 35.7938 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.3681 11.6342 36.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1472 12.5801 37.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.4075 12.7592 38.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8527 11.1175 35.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0296 15.8832 43.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.5345 16.8046 44.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.8737 18.1142 44.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.7105 18.5121 43.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.2086 17.5984 42.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8534 16.2548 42.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.3592 18.9966 45.3407 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-8.09146
|
||||
|
||||
> <CNNscore>
|
||||
0.6081358194
|
||||
|
||||
> <CNNaffinity>
|
||||
6.6028976440
|
||||
|
||||
> <CNN_VS>
|
||||
4.0154585838
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.1267224103
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-13.2343 13.7548 39.6774 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2362 14.6985 39.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2103 15.6141 40.7758 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3775 15.2826 41.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0221 14.1087 40.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2964 11.9898 41.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2534 13.4328 41.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.3935 14.1675 41.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.5154 13.5441 41.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.6507 12.2273 41.9823 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.5640 11.4430 41.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.5793 14.2942 41.9467 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.5247 15.2667 41.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-19.4314 13.8840 42.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6606 13.0517 37.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.8749 12.0390 36.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.6445 11.8544 35.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.3343 11.6104 36.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1295 12.5627 37.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3884 12.7120 38.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8136 11.0559 35.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3660 17.4821 42.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.8410 18.3172 43.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.8438 17.8455 44.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3829 16.5526 44.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.9078 15.7164 43.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8843 16.1566 42.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2906 18.6358 45.6158 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-8.31287
|
||||
|
||||
> <CNNscore>
|
||||
0.4514544606
|
||||
|
||||
> <CNNaffinity>
|
||||
6.4537038803
|
||||
|
||||
> <CNN_VS>
|
||||
2.9135534763
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.1392256767
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-11.3362 14.2292 42.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.9905 14.0887 42.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.5260 13.6098 41.4822 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.7262 13.3597 40.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.8700 13.7581 41.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0632 14.8439 40.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.2936 13.6684 41.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.9221 12.4538 41.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2236 12.3768 41.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.0102 13.3988 40.7862 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.4536 14.6266 40.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.7777 11.1888 41.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2366 10.4099 41.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.7343 11.0771 41.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.4260 16.1459 44.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.0562 16.7332 45.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.5669 16.6776 45.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.2067 15.3599 45.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.5334 14.7000 44.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.9710 14.7145 44.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8867 16.9156 46.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.7318 12.7737 38.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.7024 12.0107 37.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.6656 11.0748 37.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.6604 10.8972 38.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.6848 11.6539 39.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.7228 12.6154 39.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.6324 10.3410 36.0148 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.62188
|
||||
|
||||
> <CNNscore>
|
||||
0.3029125035
|
||||
|
||||
> <CNNaffinity>
|
||||
6.0099306107
|
||||
|
||||
> <CNN_VS>
|
||||
1.8204830885
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.2944622040
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-12.9318 15.8655 42.9284 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.2654 16.7251 43.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.5366 16.9081 44.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.2315 16.0490 43.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.2386 15.3752 42.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3329 14.7529 40.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.5102 14.4096 41.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.9324 13.1494 41.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.1716 12.2674 40.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.0386 12.4917 39.5800 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.6261 13.7158 39.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.5693 11.0717 41.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.6803 10.8635 42.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.7565 10.3834 40.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.5945 16.7226 42.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.1483 16.5124 42.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-8.6240 15.1207 42.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.5197 13.9610 42.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.0061 14.1838 42.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.5607 15.6078 42.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-7.7508 15.0153 42.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.4629 17.0631 44.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.8765 17.0606 44.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-19.5253 16.0874 43.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.7797 15.1237 42.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.3713 15.1208 42.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.6697 16.0909 43.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-20.8713 16.0752 43.1307 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.24304
|
||||
|
||||
> <CNNscore>
|
||||
0.2846242785
|
||||
|
||||
> <CNNaffinity>
|
||||
6.0956501961
|
||||
|
||||
> <CNN_VS>
|
||||
1.7349700928
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.2273575962
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-11.3711 12.9214 40.9194 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.2939 13.4299 41.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.4357 14.2428 42.6774 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.8368 14.3413 42.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.4386 13.5055 41.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.7228 14.4447 41.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8552 13.3167 41.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3830 12.0531 41.4043 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.6785 11.8859 41.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.5504 12.8584 40.8286 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.0956 14.1302 40.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.1342 10.6544 41.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.5282 9.9093 41.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.0819 10.4764 40.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.9973 12.8111 38.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.9750 11.9811 37.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.5983 11.4587 36.8625 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.8267 10.7723 37.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.9032 11.5445 39.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.3371 12.0398 39.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.7046 10.7889 36.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3745 14.9479 44.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.9725 15.9318 45.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.6629 17.2952 45.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.7630 17.6838 44.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1646 16.7083 43.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.4532 15.3095 43.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.2311 18.2390 46.0825 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.83365
|
||||
|
||||
> <CNNscore>
|
||||
0.2694846392
|
||||
|
||||
> <CNNaffinity>
|
||||
5.7760190964
|
||||
|
||||
> <CNN_VS>
|
||||
1.5565484762
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.2571084201
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-12.7658 16.4332 43.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.9064 15.0905 44.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.0577 14.1635 43.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.0270 14.9640 42.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.8278 16.3873 42.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8576 18.4856 41.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.7409 17.5582 41.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.5838 17.7996 40.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.5076 18.8774 40.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.4784 19.7815 39.9045 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.6481 19.6030 40.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.3751 19.0665 39.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.6350 18.4267 39.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.2661 19.8480 38.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0514 17.9341 45.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.9949 19.0694 46.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.0207 18.7862 47.5553 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.6342 18.3243 47.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.6566 17.2379 46.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.6279 17.5582 44.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.9170 19.6446 48.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.4615 14.3218 39.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.8581 13.7911 38.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.1851 13.3441 38.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.1144 13.4177 39.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.7254 13.9461 40.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.3861 14.4153 40.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.5722 12.8412 37.0178 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.85714
|
||||
|
||||
> <CNNscore>
|
||||
0.1569142342
|
||||
|
||||
> <CNNaffinity>
|
||||
5.4617047310
|
||||
|
||||
> <CNN_VS>
|
||||
0.8570191860
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.1799602211
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-16.5172 15.0771 43.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.1043 14.0913 42.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.3878 13.2368 41.5607 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.0759 13.6790 41.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.1382 14.8212 42.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.2195 16.4611 42.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.0215 15.5906 43.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.7225 15.5027 44.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.7042 16.2157 45.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.9132 17.0380 44.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.1526 17.1707 43.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.4620 16.1002 46.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.0186 15.5069 46.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.7238 16.6069 46.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-16.4547 17.4660 43.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.1267 18.5922 44.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.6075 18.7200 44.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-19.4263 17.4479 44.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.7312 16.2668 43.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-17.2111 16.1065 43.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-18.9969 19.3520 45.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.9317 12.3637 41.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.8531 11.9196 40.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.7914 12.2949 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.7938 13.1022 38.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.8703 13.5483 39.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-13.9715 13.1928 41.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.7656 11.8799 38.6324 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.75842
|
||||
|
||||
> <CNNscore>
|
||||
0.1438287348
|
||||
|
||||
> <CNNaffinity>
|
||||
5.8437871933
|
||||
|
||||
> <CNN_VS>
|
||||
0.8405045271
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.4266145229
|
||||
|
||||
$$$$
|
||||
|
||||
|
||||
|
||||
28 31 0 0 0 0 0 0 0 0999 V2000
|
||||
-11.1546 16.6880 43.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.8885 15.6677 43.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.5375 14.7465 43.1732 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2276 15.1722 41.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.3478 16.3782 41.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.5092 16.8059 40.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.7902 17.1542 40.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.4864 18.2285 40.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.9745 18.9300 39.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.8087 18.6870 38.7422 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.0700 17.6413 39.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.6834 19.9472 38.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.5461 20.1616 39.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.3519 20.4954 38.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-11.2839 19.0912 43.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.6120 20.2711 44.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.2152 19.9243 46.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.4538 18.6331 46.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.0594 17.4409 45.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-10.4221 17.7894 44.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-9.6321 20.6842 46.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.2334 14.2748 39.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.9398 13.7356 38.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3317 13.5178 38.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.0210 13.8279 39.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-14.3227 14.3659 40.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-12.9065 14.6066 40.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
-15.0128 13.0087 37.4525 F 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
28 24 1 0 0 0
|
||||
24 23 1 0 0 0
|
||||
24 25 2 0 0 0
|
||||
23 22 2 0 0 0
|
||||
25 26 1 0 0 0
|
||||
22 27 1 0 0 0
|
||||
26 27 2 0 0 0
|
||||
27 4 1 0 0 0
|
||||
4 3 1 0 0 0
|
||||
4 5 2 0 0 0
|
||||
3 2 2 0 0 0
|
||||
5 7 1 0 0 0
|
||||
5 1 1 0 0 0
|
||||
12 9 1 0 0 0
|
||||
8 7 1 0 0 0
|
||||
8 9 2 0 0 0
|
||||
2 1 1 0 0 0
|
||||
7 6 2 0 0 0
|
||||
9 10 1 0 0 0
|
||||
10 11 2 0 0 0
|
||||
6 11 1 0 0 0
|
||||
1 20 1 0 0 0
|
||||
20 19 1 0 0 0
|
||||
20 15 1 0 0 0
|
||||
19 18 1 0 0 0
|
||||
15 16 1 0 0 0
|
||||
18 17 1 0 0 0
|
||||
16 17 1 0 0 0
|
||||
17 21 1 0 0 0
|
||||
12 13 1 0 0 0
|
||||
12 14 1 0 0 0
|
||||
M END
|
||||
> <REMARK>
|
||||
800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SB4 A 800
|
||||
|
||||
> <HET>
|
||||
SB4 A 800 25
|
||||
|
||||
> <HETNAM>
|
||||
SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-
|
||||
2 SB4 PYRIMIDINYL)-IMIDAZOLE
|
||||
|
||||
> <HETSYN>
|
||||
SB4 SB220025
|
||||
|
||||
> <FORMUL>
|
||||
2 SB4 C18 H19 F N6
|
||||
|
||||
> <minimizedAffinity>
|
||||
-6.16337
|
||||
|
||||
> <CNNscore>
|
||||
0.1354133040
|
||||
|
||||
> <CNNaffinity>
|
||||
5.3297939301
|
||||
|
||||
> <CNN_VS>
|
||||
0.7217249870
|
||||
|
||||
> <CNNaffinity_variance>
|
||||
0.4550621510
|
||||
|
||||
$$$$
|
||||
BIN
paper/talk/imposter.graffle
Normal file
BIN
paper/talk/imposter.graffle
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BIN
paper/talk/pedagog.png
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paper/talk/pedagog.png
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|
After Width: | Height: | Size: 576 KiB |
BIN
paper/talk/pedagog2.png
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paper/talk/pedagog2.png
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|
After Width: | Height: | Size: 1.7 MiB |
BIN
paper/talk/perf1.pdf
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paper/talk/perf1.pdf
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paper/talk/perf1.png
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paper/talk/perf1.png
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|
After Width: | Height: | Size: 133 KiB |
BIN
paper/talk/perf2.png
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paper/talk/perf2.png
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|
After Width: | Height: | Size: 457 KiB |
BIN
paper/talk/pharmit.png
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paper/talk/pharmit.png
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|
After Width: | Height: | Size: 1.7 MiB |
BIN
paper/talk/recitation.png
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paper/talk/recitation.png
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|
After Width: | Height: | Size: 1.8 MiB |
BIN
paper/talk/surfaces.png
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BIN
paper/talk/surfaces.png
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|
After Width: | Height: | Size: 84 KiB |
BIN
paper/talk/url.png
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BIN
paper/talk/url.png
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|
After Width: | Height: | Size: 1.4 MiB |
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paper/talk/web.png
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paper/talk/web.png
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@@ -146,11 +146,17 @@ if(warn) {
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cmds = ''
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if data:
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try:
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d = data[r][c]
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if type(data) == str:
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d = data
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else:
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d = data[r][c]
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except:
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d = data
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try:
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f = format[r][c]
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if type(format) == str:
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f = format
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else:
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f = format[r][c]
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except:
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f = format
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self.startjs += f"viewergrid_UNIQUEID[{r}][{c}].addModel({json.dumps(d)}{','+json.dumps(f) if f else ''});\n"
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