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Release_2021_03
rdkit/Code/GraphMol/Descriptors/test_data
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Greg Landrum 337282519b Fixes #4167 (#4174)
2021-06-09 06:23:12 +02:00
..
.ipynb_checkpoints
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
1mol.sdf
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
aid466.trunc.sdf
Fixes #351
2014-10-14 01:20:42 +02:00
auto2D.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
auto2D.out.new
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
auto3D_dragon.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
auto3Dcustom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
bace_200_bcut.sdf
Add BCUT 2D descriptors (#2957)
2020-02-23 16:09:36 +01:00
bobmol.sdf
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
chlorobenzene2.sdf
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
chlorobenzene.sdf
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
CM1.out
Add CoulombMat calculator (#2993)
2020-03-15 17:38:21 +01:00
cyclohexane.mol
implementation of USRCAT descriptor added
2013-08-22 14:56:00 +02:00
doravirine.mol
add test for inertial shape factor
2018-09-17 08:47:11 +02:00
eem1.out
Add EEM partial charges (#1828)
2018-05-07 17:48:15 +02:00
eem2.out
Add EEM partial charges (#1828)
2018-05-07 17:48:15 +02:00
EGFR_first10_10confs.sdf
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
GETAWAY2.out
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
GETAWAY.new.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
GETAWAYcustom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
github4167.sdf
Fixes #4167 (#4174)
2021-06-09 06:23:12 +02:00
linear_2atom.mol
Add some 3D molecular descriptors (#1084)
2016-10-10 08:34:08 -04:00
linear.mol
Add some 3D molecular descriptors (#1084)
2016-10-10 08:34:08 -04:00
MORSE.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
MORSEcustom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
PBF_egfr.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
PBF_egfr.sdf
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
planar_3atom.mol
Add some 3D molecular descriptors (#1084)
2016-10-10 08:34:08 -04:00
planar.mol
Add some 3D molecular descriptors (#1084)
2016-10-10 08:34:08 -04:00
PMI_egfr.out
Fix/github1262 (#1265)
2017-01-22 05:49:52 +01:00
pmi.py
Fix/github1262 (#1265)
2017-01-22 05:49:52 +01:00
pmi.sdf
Fix/github1262 (#1265)
2017-01-22 05:49:52 +01:00
RDF.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
RDFcustom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
setEEM1.sdf
Add EEM partial charges (#1828)
2018-05-07 17:48:15 +02:00
setEEM2.sdf.gz
Add EEM partial charges (#1828)
2018-05-07 17:48:15 +02:00
Untitled.ipynb
[MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
2017-11-15 06:53:31 +01:00
WHIM1custom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
whim.new.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
whim.out
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
whim.out.txt
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00
WHIMcustom.out
Add custom 3D Descriptors (#1867)
2018-05-14 15:07:55 +02:00
ZINC03815325.mol
Add a collection of new 3D descriptors (#1467)
2017-07-02 11:28:48 +02:00