19 Commits

Author SHA1 Message Date
Greg Landrum
e35f7db009 Cleanup/get atoms and bonds (#9243) 2026-04-18 05:22:09 +02:00
Greg Landrum
fc58b61c8b support forming H2 with connectTheDots (#8452) 2025-04-25 07:19:16 -04:00
Greg Landrum
db918d377a Fixes #6756 (#6780) 2023-10-05 20:55:52 +02:00
Ric
0d8ad69541 fix warnings (#5561) 2022-09-14 06:36:42 +02:00
Richard Gowers
96ca896b77 add ACE caps double bonds (#5266) 2022-05-11 15:00:55 +02:00
Eisuke Kawashima
ba6d8e0d3b clang-tidy: readability-simplify-boolean-expr (#4639) 2022-03-17 13:50:50 +01:00
Eisuke Kawashima
535d8a2f35 Avoid C preprocessor macros (#3138) 2020-05-05 08:08:20 +02:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Paolo Tosco
4e2b5e3095 - fixes #2822 (#2850) 2019-12-17 11:47:31 +01:00
Eisuke Kawashima
9d10c7c4b7 Change line ending from CR+LF to LF [ci skip] 2019-10-21 11:39:25 +09:00
Greg Landrum
d8c49e6dab Code cleanups from PVS/Studio (#2531)
* first round of cleanups based on PVS-studio suggestions

* a couple more

* a few more cleanups

* another round of cleanups

* undo one of those cleanups
we want the integer rounding behavior here

* add a comment to make that clear

* Fix for filter catalog PRECONDITION redundancy
2019-07-13 07:25:37 +02:00
Greg Landrum
ba12d98ad0 Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers (#1713)
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers

* Actually delete atoms and bonds...

* RWMol::clear now calls destroy to handle atom/bond deletion

* Changes broken Atom lookup for windows/gcc

* Adds tests for running with valgrind

* Adds test designed for valgrind and molecule deletions

* Removes RNG, actually tests bond deletions

* update swig wrappers

* deal with most recent changes on the main branch
2018-01-07 14:19:47 -05:00
Greg Landrum
636a0f6e69 Cleanup a bunch of compiler warnings (#1697)
* remove a bunch of compiler warnings

* remove some more warnings on windows (there are still plenty to go...)
2017-12-22 12:59:52 +01:00
Maciej Wójcikowski
10fbd483bb [MRG] Fix PDB reader + add argument to toggle proximity bonding (#1629)
* Add parameter to skip proximity bonding during PDB reading

* Test proximityBonding flag

* Remove multivalent Hs and bonds to metals in PDB

* Add tests for multivalent Hs and metal unbinding

* Remove covalent bonds to waters

* Test unbinding of HOHs

* Refactor funxtions

* Rename flag for cosistency

* Include flavor in double bond perception

* Add metalorganic test (APW ligand)

* Validate input foe IsBlacklistedPair and minor changes.
2017-11-15 06:53:31 +01:00
Greg Landrum
adad6e55c2 Fix two problems with the PDB parsing (#1341)
* Fixes #1029

* Fixes #1340

* add test files
2017-03-04 12:34:27 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
a146c3826a Remove unused variables/functions and register keyword 2015-10-18 10:01:00 -04:00
Greg Landrum
53a2937eb6 Fixes #194 2014-01-15 03:19:26 -05:00
Greg Landrum
35147eb749 integrate Roger's bond-perception/assignment code 2013-09-30 05:04:01 +02:00