Commit Graph

25 Commits

Author SHA1 Message Date
Andrew Dirksen
1ea159ce65 set up performance benchmarks (#8865) 2025-10-18 08:07:49 +02:00
Greg Landrum
f829c877d8 MinimalLib: add CFFI interface (#4018)
* hello world works

* more

* more
minimallib needs to be tested

* parse substructure parameters from JSON

* add substruct search and parameters

* add descriptors

* register more descriptors

* fingerprints, first pass

* stop outputting tiny coord vals

* support generating 2d coords

* coordgen testing

* return nulls

* initial 3d support; add/removeHs; cleanup

* Embedding parameters from JSON

* update

* pattern fp, fps as bytes

* use json to configure MFP

* use json to configure rdkit and pattern fps

* aligned 2d coords

* parsing options

* options for writers

* rename remove_hs

* get this working on windows (kind of)

* silence some msvc warnings

* cmake updates

* update python tests

* add the CFFI code to CI builds

* cleanup line ending mess?

* a couple small fixes

* make this work with URF

* support coordMap in the 3D coordinate generation

* updates in response to review
2021-04-15 21:33:52 +02:00
intrigus-lgtm
98c8ee0b46 Add Fuzzing, fixes #2857 (#3128)
* Add initial fuzz target

* Polish

Integrated the existing targets from @Google-Autofuzz.
Added a dictionary for smiles and a little corpora too.
Cleanup cmake.

* Fix Typo

* Remove debugging oversight

* Fail, when not building fuzzers statically

* Don't build fuzzers by default

* Add azure pipeline for fuzzing

* Format files; catch all exceptions

* Debugging pipeline

* Fix format of corpora files

* Add corpora for mol strings

* Add dictionary for mol strings

* Add README.md

* Remove very similar fuzz target

* Add mol pickle/deserialization fuzzer

* Improve fuzz readme

Co-authored-by: intrigus <abc123zeus@live.de>
2020-05-08 17:16:43 +02:00
Greg Landrum
ca206fcce6 Add minimal JavaScript wrapper (#2444)
* not really working from cmake, but can be compiled by hand

* now a cmake build works

* add a bunch of new stuff

* lots of changes

* demo

* substructure highlighting (crude) and descriptors

* include amw

* update

* cleanup

* add first fingerprint

* add tests

* add fp

* make the new stuff optional

* add Dockerfile

* add a readme

* switch to using JSON for complex return values
2019-06-06 08:45:21 +02:00
Brian Kelley
d2f716a2e4 Adds gzstream stream, exposes to swig (#2314)
* Move RDBoostStreams to RDStreams

* RDBoostStreams->RDStreams

* RDBoostStreams->RDStreams

* Wrap SWIG (with Java test)

* Fix missing declaration

* Use the file that already exists

* Revert to original version

* Revert to CXSMiles version

* Update boost version

* Remove redundant code

* Add zlib

* check for win32

* FileParsers now builds static on windows
2019-03-18 05:32:42 +01:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Paolo Tosco
8266f37529 - added support for building the rdkit PostgreSQL cartridge within CMake 2016-02-21 22:00:10 +00:00
Greg Landrum
c595c29cb2 add missing headers for "make install"
fixes github issue 2
2013-02-05 04:57:59 +00:00
Greg Landrum
c6de27e945 this passes all tests on big-endian debian systems.
note that in order to make it work, some lesser-used functionality (clustering and CMIM) had
to be disabled. This could be revisited in the future.
2012-07-27 04:22:04 +00:00
Greg Landrum
29312e73e1 minor updates 2012-01-03 07:50:53 +00:00
Greg Landrum
c7ef21088b add initial version of new swig wrappers 2011-04-07 05:22:00 +00:00
Greg Landrum
9727cffa61 make python wrappers and tests optional 2010-01-22 11:22:58 +00:00
Greg Landrum
de10585a34 move config stuff from $RDBASE/Code/CMakeLists.txt into $RDBASE/CMakeLists.txt 2010-01-18 08:10:30 +00:00
Greg Landrum
9f9cf37257 make it possible to change python versions 2010-01-17 06:54:37 +00:00
Greg Landrum
6d0ca69154 get this building properly on 64bit 2010-01-16 19:35:38 +00:00
Greg Landrum
7feff898f8 add python 1.41 2010-01-06 05:13:13 +00:00
Greg Landrum
58c73d9648 add swig wrappers, but make them optional 2009-12-13 15:33:14 +00:00
Greg Landrum
e1a55230d9 remove lapack stuff from cmake build system 2009-11-01 11:01:24 +00:00
Greg Landrum
fe2d84efe3 start using our own version of the boost bindings 2009-10-30 04:33:11 +00:00
Greg Landrum
4b42617830 robustify boost handling on windows 2009-10-25 16:32:41 +00:00
Greg Landrum
059158e915 works on linux 2009-10-03 12:08:04 +00:00
Greg Landrum
53485592ca builds on windows with visual studio; need to pass back to linux now 2009-10-01 13:35:48 +00:00
Greg Landrum
928da9853c patch from Riccardo V. 2009-10-01 08:23:07 +00:00
Greg Landrum
1ec5a0a039 builds on darwin; all tests except testGrid pass 2009-09-28 14:07:28 +00:00
Greg Landrum
76297b0fff builds and passes tests on linux 2009-09-28 11:02:18 +00:00