Greg Landrum 5747c4f283 Issue a warning when embedding a molecule with no Hs (#3807) ...

* add "needsHs()" query

* add warning for embedding without Hs

* add H checks to UFF and MMFF as well;
a small amount of cleanup in the MMFF atom typing

2021-02-22 06:57:50 +01:00

..

CrystalFF

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

MMFF

Issue a warning when embedding a molecule with no Hs (#3807)

2021-02-22 06:57:50 +01:00

UFF

Issue a warning when embedding a molecule with no Hs (#3807)

2021-02-22 06:57:50 +01:00

Wrap

Address build warnings (#3082)

2020-04-17 14:40:15 +02:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

FFConvenience.h

Change line ending from CR+LF to LF [ci skip]

2019-10-21 11:39:25 +09:00