Rody Arantes
6f58d21f29
Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo ( #9158 )
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* Add MolFromInchiAndAuxInfo to restore original atom order from AuxInfo
Add a new function that reconstructs molecules from InChI + AuxInfo strings,
restoring the original atom ordering and 2D/3D coordinates from the /N: and
/rC: AuxInfo layers. Includes comprehensive tests for round-tripping, stereo
preservation, coordinate restoration, edge cases, and multi-fragment molecules.
Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com >
* Update rdkit/Chem/UnitTestInchi.py
Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
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Co-authored-by: Claude Opus 4.6 <noreply@anthropic.com >
Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
2026-03-13 06:10:56 +01:00
Greg Landrum
7467fe005f
Fixes #8508 ( #8514 )
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* Fixes #8508
* suggestion from review
* Update inchi.cpp
2025-05-11 05:10:18 +02:00
Ric
880a8e5725
Reformat Python code for 2023.03 release ( #6294 )
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* run yapf
* run isort
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Co-authored-by: Greg Landrum <greg.landrum@gmail.com >
2023-04-28 06:53:56 +02:00
Greg Landrum
bebf0c9002
Allow converting mol blocks directly to InChI ( #2262 )
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* basics of enabling molblock -> InChI
* first pass at python wrapper
* test that options work
2019-02-13 09:43:02 -05:00
Greg Landrum
650ad9e4f3
Add MolToInchiKey function() ( #1784 )
2018-03-23 15:54:06 -04:00
gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
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* 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
Greg Landrum
140183fec3
tell the InChI code not to generate aux info when it is definitely not being used
2014-10-23 06:30:24 +02:00
Greg Landrum
5a7fce42d3
all tests passing on python3
2014-07-12 16:59:32 +02:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
0d5fc6c392
Fixes #44
2013-06-06 05:53:08 +02:00
Greg Landrum
1f38089eac
fix github issue 21
2013-04-25 04:21:16 +00:00
Eddie Cao
781aef1a42
cmake fix to allow afterthought addition of InChI support. license text update
2011-06-17 19:21:07 +00:00
Eddie Cao
79fdcdbb6f
add licensing text; add svn property; revert change to versions.h
2011-06-16 19:50:23 +00:00
Eddie Cao
0a426db9d8
make InChI support optional
2011-06-16 19:31:48 +00:00
