rdkit

1a9u.sdf

Fixes #607 (#1075 )

2016-09-23 04:57:07 +02:00

1a9u.zwitterion.sdf

Fixes #607 (#1075 )

2016-09-23 04:57:07 +02:00

canon_reorder1.mol

update coords

2015-01-09 09:58:20 +01:00

canon_reorder2.mol

update coords

2015-01-09 09:58:20 +01:00

canonSmiles.long.smi

initial import

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

canonSmiles.past_problems.smi

initial import

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

canonSmiles.smi

initial import

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

canonSmiles.v1.pkl

initial import

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

canonSmiles.v2.pkl

initial import

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

ChEBI_50252.mol

Fixes #298

2014-07-23 05:31:16 +02:00

chembl1203199.mol

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

chi3d_r1_bad.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_r1.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_r2.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_s1.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

chi3d_s2.mol

add getTotalDegree() method to Atom; support generating stereochem information from 3D coords

2008-05-26 14:54:35 +00:00

dummyArom.mol

fixes to issues 2196817 and 2208994

2008-10-30 06:56:39 +00:00

github72.2.mol

Fixes #72

2013-08-25 06:36:10 +02:00

github72.3.mol

Fixes #72

2013-08-25 06:36:10 +02:00

github72.mol

Fixes #72

2013-08-25 06:36:10 +02:00

github87.2.mol

Fixes #87

2013-08-21 08:20:19 +02:00

github87.mol

Fixes #87

2013-08-21 08:20:19 +02:00

github443.min.mol

Fixes #443

2015-03-05 06:38:38 +01:00

github443.mol

Fixes #443

2015-03-05 06:38:38 +01:00

iChi1a.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi1b.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi1c.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi1d.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi1e.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi2a.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi2b.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi2c.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi2d.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi2e.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi3a.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi3b.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi3c.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi4a.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi4b.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi4c.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

iChi4d.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

Issue266.mol

fix and test issue 266

2012-11-17 07:39:39 +00:00

Issue2313979.sdf

fix and test Issue2313979

2008-12-02 08:50:51 +00:00

Issue2316677.mol

fix and test sf.net issue 2787221

2009-05-05 12:54:41 +00:00

Issue2705543.1.mol

just for backup

2009-03-27 16:12:54 +00:00

Issue2705543.1h.mol

resolves issue 2705543

2009-03-28 06:43:04 +00:00

Issue2705543.2.mol

just for backup

2009-03-27 16:12:54 +00:00

Issue2705543.2h.mol

resolves issue 2705543

2009-03-28 06:43:04 +00:00

Issue2788233.mol

fix and test sf.net Issue2788233

2009-06-01 13:04:33 +00:00

Issue2951221.1.mol

chirality support in the fix for issue 2951221

2010-02-14 06:39:51 +00:00

Issue2951221.2.mol

chirality support in the fix for issue 2951221

2010-02-14 06:39:51 +00:00

Issue2951221.3.mol

chirality support in the fix for issue 2951221

2010-02-14 06:39:51 +00:00

Issue3185548.2.mol

further ring-finding algorithmic changes to fix issue 3185548

2011-02-19 04:35:53 +00:00

Issue3185548.mol

initial fix for Issue3184458, more work should still be done here.

2011-02-18 06:31:31 +00:00

Issue3480481.mol

fix and test Issue 3480481

2012-02-18 05:34:34 +00:00

Issue3525076.sdf

fix and test issue 3525076

2012-05-10 05:35:20 +00:00

Issue3549146.mol

fix and test Issue3549146

2012-07-26 14:34:35 +00:00

pains.smi

RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog

2015-07-14 10:31:31 -04:00

perchlorate1.mol

initial import

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

pubchem_87396055.sdf

add a test (still fails)

2016-03-09 07:27:11 +01:00

stereoOrder1.mol

Merge changes from the iterative chirality branch:

2008-09-19 09:40:15 +00:00

water_coords2.trc

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords2.trx

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords_bad2.trc

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords_bad2.trx

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords_bad.trc

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords_bad.trx

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords.trc

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

water_coords.trx

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

zinc3850436.mol

backup commit; we are not quite there yet

2012-06-26 06:15:08 +00:00

zinc3850436piece.mol

backup commit; we are not quite there yet

2012-06-26 06:15:08 +00:00

zinc4235774.mol

backup commit; we are not quite there yet

2012-06-26 06:15:08 +00:00

zinc4235774a.mol

backup commit; we are not quite there yet

2012-06-26 06:15:08 +00:00

zinc6624278.mol

this version passes the ZINC natural-products torture test

2012-06-28 06:45:42 +00:00

zinc8221201.mol

this version passes the ZINC natural-products torture test

2012-06-28 06:45:42 +00:00

zinc13403961piece.mol

backup commit; we are not quite there yet

2012-06-26 06:15:08 +00:00