pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-06 22:17:02 +08:00
Code Issues Packages Projects Releases Wiki Activity
3,095 Commits 44 Branches 202 Tags
ff872cdba7bfa851913fb9be5853408e00a786fa
Commit Graph

1370 Commits

Author SHA1 Message Date
Greg Landrum
ff872cdba7 add test for #378 2014-11-09 11:47:46 +01:00
Greg Landrum
85a631466a disable building of FMCSTest, which only works on a few systems, and remove a bunch of compiler warnings for when it is built 2014-11-03 13:47:46 +01:00
Greg Landrum
e6826d335a remove some compile warnings 2014-11-03 13:30:00 +01:00
Alexander Savelyev
cece0acaba fmcs: use the zero bond type instead of other 2014-10-30 17:07:28 +03:00
Greg Landrum
e6574531b7 update a couple docstrings 2014-10-26 05:18:32 +01:00
Greg Landrum
c6dd83a47c Fixes #360 2014-10-25 12:13:01 +02:00
Greg Landrum
8493f122b5 support multiconf PDB read 2014-10-24 14:41:11 +02:00
Greg Landrum
0fac9c8510 fix ENDMDL 2014-10-24 14:40:51 +02:00
Greg Landrum
5f28b28ba6 add multiconf pdb writer (as multiple models) 2014-10-24 14:17:26 +02:00
Greg Landrum
04edaa3380 add Darmstadtium isotope support in honor of the UGM 2014-10-24 13:55:03 +02:00
Greg Landrum
114ff2fe8d Fixes #357 2014-10-23 06:04:48 +02:00
Greg Landrum
f48812238d Fixes #352 2014-10-20 05:23:38 +02:00
Greg Landrum
b9a78bb607 Fixes #351 2014-10-14 01:20:42 +02:00
Greg Landrum
cd03d877fb Fixes #337 2014-10-04 14:44:42 +02:00
Greg Landrum
1d48ff888f get the windows build working again 2014-09-30 04:20:27 +01:00
Greg Landrum
b72dc770ac fixes #335 ; 
remove some warnings from bison
 2014-09-21 08:13:09 +02:00
Greg Landrum
e7ce030314 remove a compiler warning 2014-09-18 07:51:33 +02:00
Greg Landrum
89729f8e2f Fixes #334 2014-09-17 21:52:13 +02:00
Riccardo Vianello
fb5c53b45f remove dependency from numpy's oldnumeric 2014-09-15 23:29:42 +02:00
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
Greg Landrum
9830b0e8fd some code cleanup 2014-08-27 22:47:08 +02:00
Greg Landrum
a94ce46a43 smiles tests now pass as well 2014-08-27 22:32:49 +02:00
Greg Landrum
b2a6fd1373 backup 2014-08-27 04:18:00 +02:00
Schneider
d63d562606 Fix defaults in ReactionFp parameter struct 2014-08-26 16:48:19 +02:00
Schneider
2b05873136 ChemReactionUtils: remove unused/specialized functions from interface 
- specialized utils functions only used in the pgsql cartridge were removed
  from the interface
 2014-08-25 16:30:09 +02:00
Greg Landrum
77bb8ee681 fix MMFF atom-type initialization problem with Hs 2014-08-25 10:15:14 +02:00
Greg Landrum
ee8b94b134 Fixes #317 2014-08-25 06:52:45 +02:00
Greg Landrum
484d89ffc8 remove some compile problems 2014-08-24 16:32:59 +02:00
Greg Landrum
0480778575 add some docs 2014-08-24 07:01:41 +02:00
Greg Landrum
23c56924fc Merge branch 'master' into fmcs_port_21Feb2014 2014-08-24 06:27:59 +02:00
Greg Landrum
2d8500b407 Fixes #314 2014-08-21 07:29:09 +02:00
Greg Landrum
c0c7451568 Merge pull request #312 from ptosco/master 
Herschbach-Laurie fallback implemented to fix GitHub 308
 2014-08-20 04:57:20 +02:00
Schneider
8aac978f1b ChemReactions: Extented functionality of chemical reactions 
- Module to generate reaction fingerprints: structural FP for screening,
  difference FP for similarity search
- Add some utility functions to simplify handling of reactions
- Add new functionality to include agents in the reactions, some adaptions
  to parsers and writers had to be done
- Supports intra-bond breaks in products now
- Molecules with rxn role (atom property) can be parse as reaction now
 2014-08-19 13:08:11 +02:00
Schneider
5774337c89 MolOps: Add function to get the number of atoms with a distinct property 2014-08-19 13:01:10 +02:00
Greg Landrum
6d9d74daff complete the fix for #313 by checking in a missed .cmake file and output using older versions of flex and bison (just to be sure) 2014-08-19 07:40:01 +02:00
Greg Landrum
8959e07798 Fixes #313 
NOTE: this still needs testing on machines with older versions of flex/bison
 2014-08-19 07:20:04 +02:00
Greg Landrum
1169fd2b26 cleanup some old debug printing 2014-08-19 03:46:36 +02:00
Paolo Tosco
1c3a03961d - fixed a bug which caused the MMFF parameterization code 
to segfault when a system not listed in the MMFFBndk
  table was found. THe Herschbach-Laurie fallback according
  to MMFF.V was implemented and a relevant test was added
  in testMMFFHelpers.cpp
 2014-08-18 16:11:03 +01:00
Greg Landrum
ec4980a14a disable two very long running tests 2014-08-15 04:45:41 +02:00
Alexander Savelyev
51e886d89d fmcs cosmetic changes. code clean-up. unit tests 2014-08-14 22:11:44 +04:00
Greg Landrum
7fdac1f3a4 Fixes #295 2014-08-11 15:34:02 +02:00
Greg Landrum
a02b7227f3 support the matchValences argument from python 2014-08-09 07:12:46 +02:00
Greg Landrum
4c1c5498f9 remove some compiler warnings; possible minor optimization 2014-08-09 07:12:24 +02:00
Greg Landrum
1a75b51fcd Merge branch 'master' into fmcs_port_21Feb2014 2014-08-09 06:16:08 +02:00
Greg Landrum
e5a5e89ec3 Fixes #304 2014-08-07 07:30:29 +02:00
Greg Landrum
601650e663 variable rename 2014-08-06 03:25:08 +02:00
Greg Landrum
95038ef5ed fix the handling of the RMSlist optional argument 2014-08-06 03:01:28 +02:00
Sereina
ffd5df50e7 Changes for the calculation of the RMS between conformers 2014-08-05 14:56:33 +02:00
Sereina
cfd58fbace Changes for the calculation of the RMS between conformers 2014-08-05 14:53:36 +02:00
Sereina
bb4ea29081 Changes and additions for the calculation of the RMS between conformers 2014-08-05 14:46:14 +02:00