Commit Graph

13 Commits

Author SHA1 Message Date
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
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Greg Landrum
bc0b177ceb Fixes #2450 (#2457)
* Fixes #2450
adds `hasOwningMol()` to the public API for Bond and Atom

* add to other classes;
add to python wrappers

* get the smiles generation partially working

* changes in response to review
2019-05-22 09:23:44 -04:00
Greg Landrum
0ea29df940 Fixes #2441 (#2443)
* add RDProps mixin class to Conformer

* test pickling

* add the props interface to the python wrapper for Conformers
2019-05-09 11:25:40 -04:00
Jan Domański
56234066b8 Conformer GetPos returns a numpy array rather than a tuple of tuples (#1087)
* Conformer GetPos returns a numpy array rather than a tuple of tuples

* Add missing method binding to GetPositions for a conformer

* Minor fixes
- avoid copying the coordinates,
- add a test
2016-10-14 05:02:59 +02:00
Brian Kelley
c4610271df Disambiguates call to SetAtomPosition 2015-11-29 20:34:11 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Greg Landrum
ad2365a35a Fixes #545 2015-07-28 15:14:48 +02:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
c86ee3fcf6 implement and test feature request 1906758 :
support dimensionality flag on conformations
https://sourceforge.net/tracker/index.php?func=detail&aid=1906758&group_id=160139&atid=814653
2008-03-04 07:06:26 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00