Brian Kelley 079d845f5a Add sanitize option to molzip (#5069) ...

* Add sanitize option to molzip

* fix typo

* Change MolzipParams.santize to enforceValenceRules

2022-03-16 06:02:35 +01:00

..

testData

initial support for reading query files. Python wrapper still needs to be done.

2012-12-17 10:28:35 +00:00

catch_tests.cpp

Add sanitize option to molzip (#5069)

2022-03-16 06:02:35 +01:00

ChemTransforms.cpp

Fixes #4809: double bond stereo can now be set after calling replaceCore() (#4827)

2021-12-29 09:03:09 +01:00

ChemTransforms.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

CMakeLists.txt

Fixes #4809: double bond stereo can now be set after calling replaceCore() (#4827)

2021-12-29 09:03:09 +01:00

MolFragmenter.cpp

Add sanitize option to molzip (#5069)

2022-03-16 06:02:35 +01:00

MolFragmenter.h

Add sanitize option to molzip (#5069)

2022-03-16 06:02:35 +01:00

testChemTransforms.cpp

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00