Greg Landrum 4e877080e8 Add custom 3D Descriptors (#1867) ...

* 3D customs Descriptors

* some cleanups

* adding tests for 3D customs

* add WHIM out files

* fix div by zeros and add testcases

* add back a local change

* run clang-format

* switch to fabs

2018-05-14 15:07:55 +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

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

cyclohexane.mol

implementation of USRCAT descriptor added

2013-08-22 14:56:00 +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

getaway.out

Add a collection of new 3D descriptors (#1467)

2017-07-02 11:28:48 +02:00

GETAWAY.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

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