Commit Graph

7 Commits

Author SHA1 Message Date
Greg Landrum
aa336f3faf Get the wrappers working with SWIG 4.0 (#5795)
* extend the allowed valences of the alkali earths
make it possible to have preferred and arbitrary valence states (I thought this already worked)

* backup

* maybe needed

* copy in some swig3 files;
at this point the tests all work

* remove SWIG version lock

* changes in response to review
2022-12-10 07:13:55 +01:00
Boran Adas
139d2bdb83 GSoC 2018 - Fingerprints (#2005)
* Fingerprint generator first prototype

* Added some more details to the prototype

* Update based on comments

* Added additional outputs and return type changes

* FingerprintGenerator updated and placeholder implementation added

* Added getFingerprint implementation to FingerprintGenerator

* Added comments for FingerprintGenerator

* WIP: Atom pairs fingerprint implementation for FingerprintGenerator

* Removed templates and added comments

* Fixed AtomPairEnvGenerator creating duplicate environments

* Added a atom pair old version compatibility test

* Moved the FingerprintGenerator related tests to a new file

* Added new comments and changes from the PR comments

* using int types from std instead of boost and remove cleanUpEnvironments

* Minor refactoring for atom-pair atom code generation

* Added more tests for AtomPairGenerator

* Removed additional clean up method from FingerprinGenerator

* Added additional output for atom-pair fingerprint and a test

* Removed leftover code

* Default argument changes

* Removed leftover include

* Default invariant generation logic seperated from env generation logic for AtomPairs

* Implemented fingerprint as bit vector type and added the test for it

* Folded fingerprint implementation and a test case added

* String representation for fingerprint generator is added

* Python wrapper for fingeprint generator added with a simple test

* Removed unused linked libraries

* AtomPair related wrapper code moved to its own file

* Python wrapper methods for different fingerprint output types added

* Wrappers for invariants generators and tests are added

* Added more comments and tests

* Changed python side names for FIngerprintGenerator and removed extra wrappers used for invariant generators on python

* Fixed object lifetime problems for invariant generators in  Python

* Fixed typo

* Added a list of test molecules and made fingerprint generator related classes noncopyable

* Morgan fingerprint python wrappers

* Removed argument helper class for wrapper

* Morgan Fingerprint simple implementation

* Added more invariants generators for Morgan

* Fixed a bug in Morgan bond invariant generator

* Added invariant generator combination tests

* Added atom pair generator to the invariant generator combination test

* Fixed a problem in morgan feature invariant generator

* Overriding invariants without generators is made possible

* Added comments and documentation

* Radius changed for morgan fingerprint test

* RDKit fingerprint generator implementation with cpp tests

* 32 bit and 64 bit fingerprint support for FingerprintGenerator

* Common utilities moved to FingerprintUtil.h and code duplication reduced

* Solved undefined reference issues for FPGenerator templates

* Topological torsion fp generator added

* Fingerprint notebook added

* Python wrappers updated

* Morgan tests added

* Tests expanded and reduced excess amounts of collision in folded output

* Expanded tests

* More documentation

* Python docs for atom pair

* Updated fingerprint generator notebook

* Python wrapper documentation added

* Seperated FingerprintGenerator implementations into seperated file again

* Python wrapper names updated to reflect new naming

* getCountFingerprint now returns 32 bit output and count simulation does not affect count fingerprints

* Python 3 compatibility for fingerprint generator tests

* a bit of ABC cleanup

* some comment formatting got screwed up

* <sigh>

* fix an uninitialized memory problem

* Added copyright statement to new files

* Corrected some comments and docs according to the latest changes

* Bulk fingerprint generation and tests

* Convenience function wrappers and size limiting for getSparseFingerprint

* Copyright text fixed

* Info string added to python wrappers

* Some changes to get the swig wrappers building again
2018-10-07 05:02:12 +02:00
Greg Landrum
8f736a26a0 plug a fingerprint core leak in the SWIG wrappers 2013-03-29 17:17:08 +00:00
Greg Landrum
92739e6882 add Java wrapper support for MACCS keys 2013-02-09 16:55:59 +00:00
Greg Landrum
c63f015b24 support explaining morgan bits more easily 2012-01-19 08:45:18 +00:00
Greg Landrum
e2d9ed51b3 add svn props 2011-07-01 04:43:39 +00:00
Greg Landrum
7e3c70f71a missed some files on the commit 2011-04-08 02:46:35 +00:00