ptosco 3646270a49 - Implemented a hack to improve the UFF-generated geometries of 3- and ...

4-membered rings containing sp2 atoms. The hack consists in
  altering on-the-fly the theta0 equilibrium angle, depending on
  ring size and collocation of the two edges of the angle (i.e.,
  both edges inside the ring or one inside and one outside)
- Added a relevant test in
  Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp

2013-09-24 14:45:08 +02:00

..

Catalogs

remove exe property from source files

2011-01-13 04:22:56 +00:00

ChemicalFeatures

add (optional) ids to ChemicalFeatures; contributed by JP Ebejer

2012-04-21 03:41:53 +00:00

cmake/Modules

update build system for windows

2013-04-18 02:33:41 +00:00

DataManip

remove exe property from source files

2011-01-13 04:22:56 +00:00

DataStructs

add support for integer arithmatic ops on SparseIntVects. operator+ et al. do not yet work from python

2013-08-26 06:51:13 +02:00

Demos

more drawing updates

2013-03-22 04:02:19 +00:00

DistGeom

Fixes #55

2013-07-02 05:23:56 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

ForceField

- Implemented a hack to improve the UFF-generated geometries of 3- and

2013-09-24 14:45:08 +02:00

Geometry

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

GraphMol

- Implemented a hack to improve the UFF-generated geometries of 3- and

2013-09-24 14:45:08 +02:00

JavaWrappers

Merge branch 'ptosco-MMFF'

2013-09-21 14:44:18 +02:00

ML

fix github issue 18

2013-04-16 11:22:03 +00:00

Numerics

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

PgSQL/rdkit

get this to build with postgresql-9.3 (should still work with old versions, but this needs to be checked

2013-09-22 12:56:53 +02:00

Query

cleanup

2012-03-22 04:23:17 +00:00

RDBoost

Fix #63

2013-07-05 05:20:15 +02:00

RDGeneral

- Changed all occurrences of RDKit::PI into M_PI

2013-09-20 17:45:41 +02:00

SimDivPickers

docstring cleanup

2012-01-07 15:10:42 +00:00

CMakeLists.txt

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

notes.txt

initial import

2006-05-06 22:20:08 +00:00

test_list.py

get geometry tests working on mac and include them in the default build

2009-10-02 10:12:46 +00:00