rdkit

acd_few.tdt

initial import

2006-05-06 22:20:08 +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

bond-query.mol

initial import

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

cdk2_stereo.csv

initial import

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

ChainBondQuery.mol

start to add better support for MDL mol files.

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

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

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

conflicting-list-query.mol

start to add better support for MDL mol files.

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

earlyEOF.sdf

initial import

2006-05-06 22:20:08 +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

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

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

Issue381.sdf

initial import

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

Issue399a.mol

initial import

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

list-query.mol

initial import

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

mol1.mol

initial import

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

MolFileChgBug.mol

fix and test SF.net bug 1603923

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

NCI_aids_few.sdf

initial import

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

not-list-query.mol

start to add better support for MDL mol files.

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

outNCI_arom.sdf

initial import

2006-05-06 22:20:08 +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

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

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

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

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

withHs.sdf

test the removeHs stuff a bit better

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