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Commit Graph

154 Commits

Author SHA1 Message Date
Greg Landrum
20efe4f061 fix multithread build 2015-11-06 07:12:10 +01:00
Greg Landrum
d30cb9a19b Fixes #428 2015-10-28 06:23:45 +01:00
Greg Landrum
f360fcd12b remove some extraneous stuff 2015-10-28 06:04:42 +01:00
Greg Landrum
1692914b6e Fixes #525 2015-10-28 06:01:46 +01:00
Greg Landrum
c924b36c9a Merge branch 'master' into Issue525 2015-10-28 03:19:17 +01:00
Greg Landrum
d905e07f20 support new descrs in cartridge 2015-09-21 16:31:36 +02:00
Greg Landrum
65144fbf3c disable the last of the debugging output 2015-06-30 02:48:12 +02:00
Greg Landrum
58402d063c disable the last of the debugging output 2015-06-30 02:46:13 +02:00
Greg Landrum
a43492a195 way too much debugging output still in here, but this might be close to a solution 2015-06-27 07:49:50 +02:00
Greg Landrum
49f55e76ed add test for the issue 2015-06-23 07:01:16 +02:00
Greg Landrum
1b195e0146 Fixes #499 2015-05-03 08:53:27 +02:00
Greg Landrum
2904be0833 add warnings for timeouts 2015-04-18 07:09:59 +02:00
Greg Landrum
37841d7e78 update library ordering for cartridge makefile 2015-04-16 05:11:15 +02:00
Greg Landrum
bbdea57838 clean some comments out of the sql input 2015-04-13 07:27:46 +02:00
Greg Landrum
f196784218 update expected cartridge reaction-test results 2015-04-11 07:22:10 +02:00
Greg Landrum
d778060bcf Merge branch 'master' into mol_hash_and_fmcs_Feb2015 2015-04-11 06:44:22 +02:00
Nadine Schneider
0132cc72e9 Merge branch 'newCanon' into master3 
Conflicts:
	Code/GraphMol/SmilesParse/test.cpp
 2015-04-10 10:25:47 +02:00
Nadine Schneider
5d963846b8 merge 2015-04-10 09:44:18 +02:00
Greg Landrum
7b0d494dc3 update expected results from cartridge tests 2015-04-10 09:29:26 +02:00
Greg Landrum
d3d362a702 merge master 2015-04-03 07:23:23 +02:00
Greg Landrum
d7474cd621 Merge branch 'Issue469' 2015-04-03 07:14:39 +02:00
Greg Landrum
a0b9b94f34 check empty string handling in the cartridge too 2015-04-02 11:15:33 +02:00
Greg Landrum
f0d4cf1ec6 first pass at a solution for #469 2015-04-02 10:10:22 +02:00
Jan Holst Jensen
d0b3f9e84e Add code to accept blank SMILES input. 
No-Structures are saved to database dumps as blank strings ''.
This patch allows dumps with No-Structures to be read back in.
 2015-04-01 16:54:12 +02:00
Greg Landrum
9fd56d66f6 Fixes: #455 2015-03-16 08:48:04 +01:00
Greg Landrum
057f165cfd add mcs to cartridge 2015-02-19 04:17:41 +01:00
Greg Landrum
4fac93b850 ensure that atomic chirality info is available. this should not be necessary in the future but is now 2015-02-17 06:28:32 +01:00
Greg Landrum
dab17dfde2 Add MolHash to cartridge (still needs testing). 2015-02-17 04:23:26 +01:00
Greg Landrum
f49f681abf make the cartridge makefile a bit clearer 2015-02-13 12:41:30 +01:00
Schneider
1e4a073177 Fix reaction regression test of the cartridge 2014-10-28 12:56:54 +01:00
Riccardo Vianello
e1ab15e94c fix some minor inconsistencies in the naming of a few guc variables 2014-10-27 22:11:39 +01:00
Greg Landrum
140183fec3 tell the InChI code not to generate aux info when it is definitely not being used 2014-10-23 06:30:24 +02:00
Greg Landrum
3b44f0b4f0 add mol_numheterocycles() to cartridge; 
part of #351
 2014-10-14 01:30:30 +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
ae70d43b33 cleanup cartridge makefile and document command-line options 2014-08-21 05:07:51 +02:00
Schneider
5f9a241b8b PGSQL cartridge: Add new reaction functionalities to cartridge 
- Supports reaction type
- Input reaction as SMILES, SMARTS or ctab
- Supports GiST-index substucture/superstructure scans
- Supports reaction fingerprints
 2014-08-19 13:13:57 +02:00
Greg Landrum
9ebe94ab83 Fixes #311 2014-08-16 14:24:28 +02:00
Greg Landrum
4c8cbb8611 do not default to building inchi and avalon code 2014-08-16 06:31:53 +02:00
Greg Landrum
d4fe3825b1 initial pass at adding avalon fps to cartridge. needs more testing 2014-08-16 06:31:01 +02:00
Greg Landrum
8f6901ca93 related to the fix for #9 and #298 2014-07-29 17:00:10 +02:00
Greg Landrum
ea6263008d add tests for indexing on maccs 2014-05-09 18:17:27 +02:00
Greg Landrum
5a6c1c6a12 Fixes: #259 
Fixes: #260
 2014-05-09 12:39:21 +02:00
Greg Landrum
3762b0bd7a rename fmla->formula 2014-03-12 05:37:04 +01:00
Jan Holst Jensen
bd982fb66d Adds sum formula function to PG cartridge. 
* Function signature equivalent to Python interface's CalcMolFormula().
	* Only defined for Postgres 9.x but should work on 8.x too.
 2014-03-08 21:04:55 +01:00
Greg Landrum
7b415a9705 Fixes #229 2014-03-06 05:27:14 +01:00
Jan Holst Jensen
fa9198046a Add mol_to_ctab(mol, bool default true) to Postgres cartridge. 
* Tested on Postgres 9.x only. Should however work on 8.x too.
	* Tests require fix for issue #229 to complete successfully.
 2014-03-05 21:05:22 +01:00
Greg Landrum
bd9e624977 Fixes #216 2014-02-08 07:14:44 +01:00
Greg Landrum
1404c28459 switch around library order to better support static linkage 2013-11-22 13:55:39 +01:00
Greg Landrum
fd1bdd395f cartridge version bump 2013-10-22 06:10:04 +02:00
Greg Landrum
cd0365350b add support for tversky similarity to cartridge 2013-10-05 15:18:34 +02:00