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ded960cc68d0cd1989cf68bb558bc41295045421
rdkit/Code/GraphMol/FileParsers/test_data
History
Greg Landrum e4b215a6b0 properly handle quoted NOT atom lists
2010-06-04 10:06:50 +00:00
..
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
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
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
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
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
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
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
fusedRing.mol2
merge sybyl file parsers into trunk. These are revs831:895 from the branch
2008-11-25 06:04:17 +00:00
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
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
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
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
NCI_aids_few.sdf
initial import
2006-05-06 22:20:08 +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
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
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
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