Eisuke Kawashima
11532089de
Run clang-format against cpp ( #4358 )
2021-10-20 04:25:27 +02:00
Paolo Tosco
145828967f
Fixes #3492 ( #3527 )
...
* fixes #3492
* added missing const
2020-11-03 06:35:07 +01:00
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
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
