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 |
|
Greg Landrum
|
353cfeb072
|
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 |
|
Greg Landrum
|
f7beb735fc
|
version bump for cartridge
|
2013-04-27 02:35:47 +00:00 |
|
Greg Landrum
|
a718b14ad1
|
get pre91 regressions working
|
2013-04-01 05:14:36 +00:00 |
|
Greg Landrum
|
c2ba91fcdc
|
cartridge changes:
- add support for chiral SSS
- add substruct_count operation
|
2013-04-01 05:00:38 +00:00 |
|
Greg Landrum
|
ae6b87ccb3
|
update tests;
fix github issue 9
|
2013-03-29 06:11:52 +00:00 |
|
Greg Landrum
|
2aedb4c777
|
switching to an SSS fp size of 2048; this helps a lot with ChEMBL queries
|
2013-03-28 15:08:42 +00:00 |
|
Greg Landrum
|
f8b449dae1
|
use pattern fingerprint
switch rdkit fp to only go to length 6
|
2013-03-28 09:52:38 +00:00 |
|
Greg Landrum
|
02a3a52c26
|
add support for new descriptors to cartridge
|
2013-02-15 10:25:45 +00:00 |
|
Greg Landrum
|
f16b517943
|
add cartridge support for MACCS fingerprints
|
2013-02-09 16:47:14 +00:00 |
|
Greg Landrum
|
904e34f47d
|
add support for pre v9.1 versions of postgres back into the cartridge
|
2013-01-14 11:31:31 +00:00 |
|
Greg Landrum
|
bd2ada6202
|
support connectivity descriptors in the cartridge
|
2013-01-10 04:36:01 +00:00 |
|
Greg Landrum
|
15a91f9706
|
make descriptor definition easier
|
2013-01-10 04:14:41 +00:00 |
|
Greg Landrum
|
37fe50c87a
|
initial steps towards improved bfp indices in the cartridge
|
2013-01-10 04:14:15 +00:00 |
|
Greg Landrum
|
3eb951c3dc
|
optional use of popcount and sse4.2
|
2012-12-16 11:22:34 +00:00 |
|
Greg Landrum
|
e60d373f38
|
boost_system no longer required
|
2012-12-16 06:41:06 +00:00 |
|
Greg Landrum
|
0ea6d0ce33
|
remove support for versions of postgresql <9.1
|
2012-12-16 06:40:46 +00:00 |
|
Greg Landrum
|
42d1fba7eb
|
cartridge murcko updates
|
2012-12-04 09:25:34 +00:00 |
|
Greg Landrum
|
aca71e7fc2
|
add MurckoScaffold support to cartridge
|
2012-12-04 08:56:29 +00:00 |
|
Greg Landrum
|
c13080a93b
|
remove legacy source
|
2012-11-26 05:03:46 +00:00 |
|
Greg Landrum
|
407cfb97c9
|
remove some compiler warnings;
adjust to the boost_system requirement
|
2012-11-25 04:32:21 +00:00 |
|
Greg Landrum
|
68d95de76e
|
additional parts of the issue 256 fix
|
2012-10-08 03:18:44 +00:00 |
|
Greg Landrum
|
4b202a5483
|
cartridge version bump
|
2012-09-27 02:56:37 +00:00 |
|
Greg Landrum
|
e34ba72849
|
at this point fingerprints to/from bytea should work; I am still somewhat concerned about a potential memory leak
|
2012-08-25 03:48:42 +00:00 |
|
Greg Landrum
|
6913948ed4
|
first pass at getting fp pickles in the cartridge; this does not yet work
|
2012-08-23 05:04:42 +00:00 |
|
Greg Landrum
|
7e803e071e
|
version bump for the extension; add tests for the mol_{to,from}_pkl funcs
|
2012-08-22 08:30:19 +00:00 |
|
Greg Landrum
|
0b2011afb3
|
add mol pickle support to cartridge. This is a backup commit; it is not yet tested.
|
2012-08-22 05:05:02 +00:00 |
|
Greg Landrum
|
2e15a09e8e
|
acknowledge code source
|
2012-07-13 03:45:44 +00:00 |
|
Greg Landrum
|
60187ba999
|
version bump for cartridge
|
2012-07-11 02:25:44 +00:00 |
|