8 Commits

Author SHA1 Message Date
Greg Landrum
da6cd73168 Run clang-format across everything (#7849)
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Greg Landrum
b440dc30d2 Fix a number of crashing bugs in the python wrappers (#4810)
* fix a crashing bug in SubstructLibrary

* fix a bunch of other potential seg faults
These are all places where the result from pyObjectToVect(),
which can legitimately return a nullptr, is not checked before
being dereferenced.

* document behavior
clear the result vector for the other pythonObjectToVect() overload

* change error message
in response to review
2021-12-27 16:09:06 -05:00
Ric
703fe5a225 Remove boost::foreach from public headers (#3820)
* remove include from headers

* update implementation files

* completely remove BOOST_FOREACH (#7)

* convert those changes to use auto

* get rid of all usage of BOOST_FOREACH

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2021-02-17 14:15:48 +01:00
Greg Landrum
f35e04403a replace the usage of rdk_auto_ptr with std::unique_ptr (#1752)
That is what was being used for modern c++ anyway
2018-02-14 19:49:47 -05:00
Brian Kelley
ea8d7e68f9 Dev/rdmmpa api update (#1291)
* Adds FragmentMol with minCuts specified

* Adds ability to cut by bond indices as opposed to smarts patterns

* Fixed API (remove maxBondCuts when bonds are sent in)

* Adds bond api test

* Fixes docs

* Small doc change

* Removes cstdint

* Adds ValueError minor bond retrieval optimization

* Removes fragMolHelper4

* Tests ValueError

* py3 fix
2017-02-27 17:08:01 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
39b69b3600 Adds maxCutBonds to MMPA interface to limit combinitorial explosion 2015-11-11 08:02:11 -05:00
Greg Landrum
d6e9ac1794 first pass at adding a python wrapper for the C++ MMPA code 2015-07-15 15:19:09 +02:00