rdkit

1CRN.pdb

very minimal testing of pdb reading/writing

2013-10-11 16:58:20 +02:00

2FVD.pdb

PDB reader/writer fixes;

2013-10-25 05:02:09 +02:00

acd_few.tdt

initial import

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

AtomProps1.mol

support parsing atom properties; fix ordering "bug" in property parsing

2009-05-11 15:27:39 +00:00

AtomProps2.mol

support parsing atom properties; fix ordering "bug" in property parsing

2009-05-11 15:27:39 +00:00

badringstereochem2.mol

Fix and test sf.net bug 1725068:

2007-06-06 17:25:08 +00:00

badringstereochem3.mol

Fix and test sf.net bug 1725068:

2007-06-06 17:25:08 +00:00

badringstereochem.mol

Fix and test sf.net bug 1725068:

2007-06-06 17:25:08 +00:00

badSubstPyridine.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

benzene.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

BlankPropLines.sdf

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

bond-query.mol

initial import

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

bondorder0.mol

fix and test issue 2337369

2008-11-24 07:40:53 +00:00

bondorder9.mol

fix and test issue 2337369

2008-11-24 07:40:53 +00:00

Canion.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

cdk2_stereo.csv

initial import

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

CH2.mol

initial pass at this

2013-07-15 17:04:15 +02:00

CH3.mol

initial pass at this

2013-07-15 17:04:15 +02:00

CH.mol

initial pass at this

2013-07-15 17:04:15 +02:00

CH.v3k.mol

initial pass at this

2013-07-15 17:04:15 +02:00

ChainBondQuery.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

chargedAmidine.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

chargedAmidineEC.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

chargedAmidineRWH.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

chebi_15469.v3k.mol

add (non-standard) handling of R groups to v3k mol parser

2014-01-08 05:22:15 +01:00

chebi_57262.v3k.2.mol

more isotope fixing

2014-01-08 06:51:48 +01:00

chebi_57262.v3k.mol

more isotope fixing

2014-01-08 06:51:48 +01:00

chiral1.mol

initial import

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

chiral1a.mol

initial import

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

chiral2.mol

initial import

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

chiral2a.mol

initial import

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

chiral3.mol

initial import

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

chiral3a.mol

initial import

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

chiral4.mol

initial import

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

chiral4a.mol

initial import

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

chiral5.mol

initial import

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

chiral_3h.mol

handle isotopic H better from ctabs

2013-08-23 12:59:09 +02:00

chiral_flag.mol

Fix #64

2013-07-09 07:19:24 +02:00

chiral_phosphorous.1.mol

fix and test issue 3376319

2011-07-23 16:53:04 +00:00

chiral_phosphorous.2.mol

fix and test issue 3376319

2011-07-23 16:53:04 +00:00

chiral_phosphorous.3.mol

fix and test issue 3376319

2011-07-23 16:53:04 +00:00

chiral_phosphorous.4.mol

fix and test issue 3376319

2011-07-23 16:53:04 +00:00

ChiralityAndBondDir1a.mol

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

ChiralityAndBondDir1b.mol

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

ChiralityAndBondDir2a.mol

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

ChiralityAndBondDir2b.mol

merge the changes from the CanonicalizerRework30Nov branch in.

2008-01-30 14:53:04 +00:00

cistrans.1.mol

continue fix and test for sf.net issue 1718794

2007-05-14 17:41:17 +00:00

cistrans.1a.mol

continue fix and test for sf.net issue 1718794

2007-05-14 17:41:17 +00:00

cistrans.2.mol

continue fix and test for sf.net issue 1718794

2007-05-14 17:41:17 +00:00

cistrans.2a.mol

continue fix and test for sf.net issue 1718794

2007-05-14 17:41:17 +00:00

cistrans.3.mol

continue fix and test for sf.net issue 1718794

2007-05-14 17:41:17 +00:00

cmpd1.tpl

just a backup commit; this isn't quite done yet

2007-03-02 06:21:59 +00:00

cmpd2.tpl

TPL reading is now getting close to being done

2007-03-03 06:38:03 +00:00

combined.mol

expand capabilities of v3k ctab parser

2010-06-02 17:55:35 +00:00

conflicting-list-query.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

D_in_CTAB.mol

fix and test Issue 3557675

2012-08-15 04:21:33 +00:00

dbtranslateCharged.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

dbtranslateUncharged.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

dbtranslateUnchargedRing.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

earlyEOF.sdf

initial import

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

empty2.sdf

fix and test GitHub issue 19

2013-04-21 05:22:57 +00:00

empty.sdf

initial import

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

empty.smi

initial import

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

esters_end.sdf

initial import

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

esters.sdf

initial import

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

EZ_mol2_issue114.mol2

Fixed GitHub Issue #114

2013-10-05 11:10:32 +01:00

fewSmi.2.csv

initial import

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

fewSmi.csv

initial import

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

first_200.tpsa.csv

initial import

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

fusedRing.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

github82.1.mol

Fixes #82

2013-08-23 09:18:04 +02:00

github88.v3k.mol

Fixes #88

2013-08-21 20:45:54 +02:00

github88.v3k.sdf

Fixes #88

2013-08-21 20:45:54 +02:00

github186.mol

Fixes #186

2014-01-11 06:01:30 +01:00

github187.2.mol

Fixes #187

2014-01-11 05:38:11 +01:00

github187.mol

Fixes #187

2014-01-11 05:38:11 +01:00

github187.v3k.mol

Fixes #187

2014-01-11 05:38:11 +01:00

github191.1.mol

Fixes #191

2014-01-12 05:42:50 +01:00

github191.2.mol

Fixes #191

2014-01-12 05:42:50 +01:00

github196.mol

Fixes #196

2014-01-16 02:07:03 -05:00

Github164.mol

Fixes #164

2013-12-31 08:27:09 +01:00

highlySymmetricGuanidine.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

issue123.mol

initial import

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

issue142a.mol

initial import

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

issue145.mol

initial import

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

issue148.mol

initial import

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

Issue142b.mol

initial import

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

Issue142d.mol

initial import

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

Issue180.mol

initial import

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

Issue226.sdf

initial import

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

Issue264-1.mol

initial import

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

Issue264-2.mol

initial import

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

Issue269.mol

fix and test sf.net issue 269

2012-11-23 06:52:30 +00:00

Issue381.sdf

initial import

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

Issue399a.mol

initial import

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

Issue1965035.mol

fix and test issue 1965035

2008-05-16 05:35:50 +00:00

Issue3009836.1.mol

fix issue 3009836; partial fix for issue 3009911

2010-06-01 17:54:49 +00:00

Issue3009836.2.mol

fix issue 3009836; partial fix for issue 3009911

2010-06-01 17:54:49 +00:00

Issue3009836.3.mol

fix issue 3009836; partial fix for issue 3009911

2010-06-01 17:54:49 +00:00

Issue3228150.full.sdf

partial fix for Issue3228150

2011-03-25 03:26:03 +00:00

Issue3228150.sdf

partial fix for Issue3228150

2011-03-25 03:26:03 +00:00

Issue3374639.1.mol

fix and test Issue3374639

2011-07-22 10:55:40 +00:00

Issue3374639.2.mol

fix and test Issue3374639

2011-07-22 10:55:40 +00:00

Issue3374639.full.mol

fix and test Issue3374639

2011-07-22 10:55:40 +00:00

Issue3375647.1.mol

fix and tests sf.net issue3375647

2011-07-22 15:53:05 +00:00

Issue3375647.2.mol

fix and tests sf.net issue3375647

2011-07-22 15:53:05 +00:00

Issue3375684.1.mol

fix and tests Issue3375684

2011-07-23 03:49:36 +00:00

Issue3375684.2.mol

another piece of Issue3375684

2011-07-23 04:47:17 +00:00

Issue3392107.1.mol

fix and test issue 3392107. Add first pass at being able to write atom list queries to mol files

2011-08-16 06:03:27 +00:00

Issue3399798.2.mol2

fix and test Issue3399798

2011-08-30 09:13:07 +00:00

Issue3399798.mol2

fix and test Issue3399798

2011-08-30 09:13:07 +00:00

Issue3432136_1.mol

initial pass at fixing issue 3432136

2011-11-03 04:13:02 +00:00

Issue3432136_1.v3k.mol

initial pass at fixing issue 3432136

2011-11-03 04:13:02 +00:00

Issue3432136_2.mol

initial pass at fixing issue 3432136

2011-11-03 04:13:02 +00:00

Issue3432136_2.v3k.mol

initial pass at fixing issue 3432136

2011-11-03 04:13:02 +00:00

Issue3477283.mol

fix and test issue 3477283

2012-01-22 09:40:54 +00:00

Issue3482695.sdf

fix and test issue 3482695

2012-02-02 03:28:48 +00:00

Issue3514824.2.mol

fix and test issue 3514824

2012-04-10 04:14:52 +00:00

Issue3514824.mol

fix and test issue 3514824

2012-04-10 04:14:52 +00:00

Issue3525000.sdf

fix and test issue 3525000

2012-05-09 13:13:46 +00:00

Issue3525000b.sdf

a bit more robustification around issue 3525000b

2012-05-09 13:41:22 +00:00

Issue3525673.sdf

fix and test issue 3525673

2012-05-12 05:31:54 +00:00

Issue3525799.mol

fix issues 3525799 and 3526810

2012-05-18 05:56:45 +00:00

largemol.mol

initial fix and tests for issue 3154208

2011-01-10 07:11:44 +00:00

list-query-long.mol

fix and test issue2413431

2008-12-10 09:09:02 +00:00

list-query.mol

initial import

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

lists_plus_values.mol

robustify multiple query handling

2009-05-28 14:14:15 +00:00

lonePairMol.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

manycharges.mol

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +00:00

missingCR.sdf

fix a bug that causes rdkit to hang when reading certain SD files not ending with a new line

2011-11-15 17:58:18 +00:00

mol1.mol

initial import

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

mol_noatoms.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

mol_nomol.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

MolFileChgBug.mol

fix and test SF.net bug 1603923

2006-11-27 17:53:02 +00:00

Na.mol

initial pass at this

2013-07-15 17:04:15 +02:00

NCI_aids_few.sdf

forward progress; basic function is there; tests pass on the mac

2011-11-19 13:20:08 +00:00

NCI_aids_few.sdf.gz

add the ForwardSDMolSupplier to allow use of gzipped sd files;

2009-05-14 18:07:57 +00:00

not-list-query.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

Noxide.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

outNCI_arom.sdf

initial import

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

parity.nitrogen.mol

support parity with implicit hs

2009-01-26 05:56:28 +00:00

parity.simple1.mol

add a few simple tests for the mol file parity handling

2009-01-21 06:05:13 +00:00

parity.simple2.mol

add a few simple tests for the mol file parity handling

2009-01-21 06:05:13 +00:00

parity.simpleH1.mol

add a few simple tests for the mol file parity handling

2009-01-21 06:05:13 +00:00

parity.simpleH2.mol

add a few simple tests for the mol file parity handling

2009-01-21 06:05:13 +00:00

parity.twoHs.mol

support parity with implicit hs

2009-01-26 05:56:28 +00:00

pyrazole_pyridine.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

pyridiniumPhenyl.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

query_A.mol

better handling of Q, A and * queries from CTABs

2009-05-28 04:37:12 +00:00

query_Q.mol

better handling of Q, A and * queries from CTABs

2009-05-28 04:37:12 +00:00

query_star.mol

better handling of Q, A and * queries from CTABs

2009-05-28 04:37:12 +00:00

radical.mol

Check in a bunch of changes to fix radical handling.

2008-09-23 06:02:02 +00:00

rgroups1.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

rgroups2.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

rgroups3.mol

add more flexibility to the R group labelling from mol files

2010-03-10 05:14:52 +00:00

RingBondQuery.mol

start to add better support for MDL mol files.

2007-07-19 16:41:11 +00:00

ringcount_0.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_2.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_3.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_4.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_star2.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_star3.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

ringcount_star.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

rxn1.mol

Fixes #118

2013-10-05 16:19:02 +02:00

sdErrors1.sdf

initial import

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

sdErrors2.sdf

initial import

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

sdErrors3.sdf

initial import

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

sdErrors4.sdf

initial import

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

simple_e.mol

Merge changes from the iterative chirality branch:

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

simple_either.mol

Merge changes from the iterative chirality branch:

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

simple_z.mol

Merge changes from the iterative chirality branch:

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

SkipLines.sdf

support skip lines in ctabs;

2012-10-10 10:16:13 +00:00

subst1.mol

further improvements in handling queries from MDL mol files

2007-08-07 17:32:30 +00:00

subst2.mol

further improvements in handling queries from MDL mol files

2007-08-07 17:32:30 +00:00

subst3.mol

further improvements in handling queries from MDL mol files

2007-08-07 17:32:30 +00:00

subst4.mol

further improvements in handling queries from MDL mol files

2007-08-07 17:32:30 +00:00

sulfonAmide.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

Sulfonate.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

symmetricGuanidine.mol2

merge sybyl file parsers into trunk. These are revs831:895 from the branch

2008-11-25 06:04:17 +00:00

T_in_CTAB.mol

fix and test Issue 3557675

2012-08-15 04:21:33 +00:00

three_coordinate_chirality.1.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

three_coordinate_chirality.2.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

three_coordinate_chirality.3.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

three_coordinate_chirality.4.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

three_coordinate_chirality.5.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

three_coordinate_chirality.6.mol

add some of the inchi rules for ignoring mol file stereochemistry

2011-07-22 14:21:39 +00:00

triazine.mol

initial import

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

unsanitary2.mol

initial import

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

unsanitary.mol

initial import

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

unsaturation.mol

further progress towards supporting MDL mol file queries (sf.net issue 1756962)

2008-02-26 18:06:20 +00:00

v3k.1.mol

preliminary handling of v3000 mol blocks

2009-06-05 06:12:51 +00:00

v3k.2.mol

properly handle quoted NOT atom lists

2010-06-04 10:06:50 +00:00

v3k.3.mol

preliminary handling of v3000 mol blocks

2009-06-05 06:12:51 +00:00

v3k.4a.mol

preliminary handling of v3000 mol blocks

2009-06-05 06:12:51 +00:00

v3k.4b.mol

preliminary handling of v3000 mol blocks

2009-06-05 06:12:51 +00:00

v3k.5a.mol

fix and test sf.net issue 2804599

2009-06-11 04:55:44 +00:00

v3k.5b.mol

fix and test sf.net issue 2804599

2009-06-11 04:55:44 +00:00

v3k.6a.mol

fix and test sf.net issue 2804599

2009-06-11 04:55:44 +00:00

v3k.6b.mol

fix and test sf.net issue 2804599

2009-06-11 04:55:44 +00:00

v3k.crash1.mol

fix a v3k mol file problem

2010-02-15 12:43:38 +00:00

v3k.rbc.mol

expand capabilities of v3k ctab parser

2010-06-02 17:55:35 +00:00

withHs.sdf

test the removeHs stuff a bit better

2007-08-13 03:59:58 +00:00