13 Commits

Author SHA1 Message Date
tadhurst-cdd
d5d4d194ec atropisomer handling added (#6903)
* atropisomer handling added

* fixed non-used variables,  linking directives

* BOOST LIB start/stop fixes, linking fix

* Fixes for RDKIT CI errors

* minimalLib fix

* changed vector<enum> for java builds

* check for extra chars in CIP labeling

* removed wrong deprecated message

* fix ostrstream output error?

* restored _ChiralAtomRank to lowercase first letter

* changes for merged master

* Fixed catch label for new Catch package

* update expected psql results

* get swig wrappers building

* restore MolFileStereochem to FileParsers

* fix java wrapper for reapplyMolBlockWedging

* some suggestions

* move a couple functions out of Bond

* Merge branch 'master' into pr/atropisomers2

* merged master

* Renamed setStereoanyFromSquiggleBond

* atropisomers in cdxml, rationalize atrop wedging, stereoGroups in drawMol

* fix for CI build

* attempt to fix java build in CI

* attempt to fix java build in CI #2

* New routine to remove non-explicit  3D-geneated chirality

* changed to use pair for atrop atoms and related bonds

* Changes as per PR reviews

* PR review respnses

* PR review reponse - more

* Fix merge from master

* fixing java ci after merge

* Updated the help doc for atripisomers

* update the atropisomer docs

* improve the images

* add the source CXSMILES

---------

Co-authored-by: greg landrum <greg.landrum@gmail.com>
2023-12-22 04:58:18 +01:00
Ric
880a8e5725 Reformat Python code for 2023.03 release (#6294)
* run yapf

* run isort

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2023-04-28 06:53:56 +02:00
Brian Kelley
d1985caaa7 cdxml parser (#5273) 2022-09-28 05:49:27 +02:00
Greg Landrum
1c2e3f1923 Fixes #3553 (#3554)
* Fixes #3553

* add another test

* Apply suggestions from code review

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* add an additional test for that

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
2020-11-09 08:06:14 -05:00
Ric
5526fab546 Fix python invalid escape sequences (#3508)
* unescape spaces

* fix smiles in EnumerateStereoisomers.py

* raw docstring in Scoring.py

* raw strings for escaped parens in pdfgen.py, pidPDF.py, pdfutils.py, pidPS.py

* raw string in fmcs.py

* fix Inchi matchers
2020-10-17 04:34:55 +02:00
Eisuke Kawashima
185ec927ab Unset executable flag 2019-10-10 20:18:43 +09:00
Greg Landrum
24f1737839 Remove a bunch of Python2-related warts (#2315)
* remove all of the "from __future__" imports

* remove the first batch of rdkit.six imports/uses

* next step of rdkit.six removal

* removing xrange, range, and some maps

* next round of removals

* next round of cleanups

* fix inchi test

* last bits of "from rdkit.six" are gone

* and the last of the six stuff is gone

* strange importlib problem
2019-03-06 20:43:49 -05:00
Brian Kelley
0454492ebb Fix 2D/3D interpretation of V2000 ctabs (#2083)
* Fix 2D/3D interpretation of V2000 ctabs

* Remove debugging statements

* Apply fix to V3000 molblock

* Add 3D pretending to be 2D test case

* Fix for review comments.
2018-10-03 21:05:33 +02:00
gedeck
e9af48ffd7 Issue1071/yapf (#1078)
* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
Andrew Dalke
40c015f10c removed a bare except from an apparently unused test suite; also fixed it so it would run 2015-09-07 13:05:09 +02:00
Riccardo Vianello
95f60d21bc python3 portability fixes for pandas and the ipython notebook 2014-09-11 23:49:45 +02:00
Greg Landrum
15add642cf fix sf.net issue 2983794 2010-04-08 13:39:40 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00