Commit Graph

5 Commits

Author SHA1 Message Date
Greg Landrum
1f4584b2ca run clang_format (#5676) 2022-11-01 04:14:26 +01:00
Paolo Tosco
03318b323f Expose mappings of atom/bond indices abbreviated mol->original mol (#5300)
* - Abbreviations::applyMatches() sets the _abbreviationMapping molecule property to relate the atom indices in the molecule with abbreviations to the atom indices in the original molecule

* added support for bond index mappings

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
2022-05-20 06:28:02 +02:00
Greg Landrum
2e3f31990d Allow batch editing of molecules: removal only (#3875)
* backup

* simple first pass, passes all tests

* cleanup a bunch of existing uses

* ensure that we can safely add atoms/bonds while in edit mode

* add context manager on python side

* handle exceptions properly in those

* changes in response to review
2021-03-11 05:10:43 +01:00
Paolo Tosco
7d0d7df5f0 Fixes a number of issues flagged by clang (#3498)
* - fixes a number of issues flagged by clang

* - removed commented line
2020-10-15 15:03:34 +02:00
Greg Landrum
d2d87909de Add support for abbreviations (#3406)
* support read-only access to cstates from python

* expose GetBrackets

* expose getAttachPoints too

remove vestigial SubstanceGroupCState_VECT

* backup

* backup

* basics working

* backup

* add label_mol_abbreviations

* fix a bug in the chirality handling

* add linkers, needs more testing

* add another peptide test

* sanitize results by default

* just need rings

* getting started with the C++ form of abbreviations

* a bit of error handling

* add findApplicableMatches

* actually apply the abbreviations

* make the getDefault functions more efficient

* add labeling (creating s groups)

* docs

* basic python wrappers (maybe this is enough?)

* add _displayLabel and _displayLabelW support to MolDraw2D
update the docs for that

* use displayLabel props

* add more default abbrevs

* change default linker defns
add parseLinkers convenience function

* make sure attachment point atoms aren't aromatic

* change the color of dummies to be darker gray

* remove python implementation

* support abbreviations in the java wrappers

* add abbreviations to the csharp wrappers

* add abbreviations to the js wrappers

* add molParity to the list of atom props not written to CXSMILES

* support condensing SUP substance groups

* add that to the python wrappers

* Update testAbbreviations.py

* clear ring info if we added it

* document that the molecules with abbreviations removed have not been sanitized
2020-09-28 17:09:46 -04:00