Commit Graph

4 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
Greg Landrum
728a9e9ca0 Fixes #2639 (#2698)
Required some changes to the StereoGroups wrapper code too
2019-10-10 10:24:20 -04:00
Dan N
378a223d66 Python wrap enhanced stereo setters (#2509)
* Allow creation of Enhanced Stereo groups from Python

This wraps creation of Enhanced Stereo groups from Python. It
also allows setting enhanced stereo groups on an RWMol from
Python.

Additionally, this provides a little function to allow C++
vectors to be wrapped for Python, but allow Python list objects
or wrapped C++ vectors to be used as arguments to functions
that take vectors as inputs. I added it only to
Wrap/StereoGroup.cpp, but I _think_ that I should add this
logic to RegisterVectorConverter in RDBoost/Wrap.h. If I
did that, I'd be able to remove a couple of lines in Wrap/Mol.cpp

* enforce atom ownership in SGroups
Some cleanups to make sure you can't add an S group with bogus atoms
to a molecule

* Remove constructor for StereoGroup.

I tried very hard to convince boost Python to allow me to use
with_custodian_and_ward_postcall on an init, and it just never
worked. I've removed the constructor - folks will need to
use the factory function "CreateStereoGroup" if they want
a StereoGroup.
2019-07-03 10:24:26 +02:00
Dan N
04c1234f11 Enhanced stereo python issue 2108 (#2121)
* Issue #2108: Read Enhanced Stereochemistry from Python

This wraps enhanced stereochemistry data for an ROMol for use
in Python and includes a test that demonstrates access.

* Adds test for potential memory management problems

(also fixes incorrect class name and bad docstring)

* Corrected file reading idiom and object lifetime test logic
2018-10-25 04:58:02 +02:00