5 Commits

Author SHA1 Message Date
Greg Landrum
84bef7a66e Allow abbreviations without XBonds (#8933)
* coding error checking on extraAttachAtoms

* Allow abbreviations that do not include XBonds

Fixes #8902
2025-11-06 16:33:25 +01:00
Greg Landrum
2957ab4576 switch to catch2 v3 (#6898)
* switch to catch2 v3
Fixes #6894

* fix a couple of problems noticed in the CI builds

* more warning cleanup

* changes in response to review
2023-11-15 06:45:42 +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
df72c241c5 Improve test coverage and some bug fixes (#4536)
* test getIdOfEntryWithBitId()

* remove unused functions

* improve bv tests in python wrapper

* more UniformGrid tests

* improve deprotect coverage

* improve abbreviations coverage

* add operator!= to DeprotectData

* more testing for adjustQueryProperties

* fix a copy-paste bug

* copy-paste bug

* more testing

* more testing

* more testing

* fix an edge case bug in getValenceContrib

* more bond tests

* add operator!= to StereoInfo
tests StereoInfo::operator==

* make some internal functions testable

* more testing

* minor code cleanup

* fix some bad caching behavior in getDistanceMat() and get3DDistanceMat()

testing

* test FixeMolSizeMolBundle() copy ctor

* deprecate BalabanJ

* more testing

* testing

* mods to get things working for windows DLL builds
(don't bother running some of the tests there)

* fix a typo
2021-09-26 07:45:06 +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