11 Commits

Author SHA1 Message Date
Greg Landrum
9a4cca3967 Allow using generators for similarity maps (#8912)
* add option to track atoms involved in each bit for morgan FP

Needs test still

* support similarity maps using fingerprint generators

* support RDKit, AP, and TT

still need tests

* add some testing

* response to review
2025-11-06 19:12:29 +01:00
Ricardo Rodriguez
1a67fefcc6 mem fixes (#8276) 2025-02-20 05:59:30 +01:00
Greg Landrum
b6fe7be27b Fixes #6679 (#8163) 2025-01-12 20:02:33 +01:00
Greg Landrum
5b943e3a55 Fixed #7986 (#7987)
* Fixed #7986

* get builds working on linux

* try again

* oops, use std::uint32_t
2024-11-05 13:58:48 -05:00
Greg Landrum
254817127c fixes bug with overly large count_bounds (#7368)
* fixes bug with overly large count_bounds

bug found and submitted by Andrew Dalke

* add another test
2024-04-23 07:34:04 +02:00
Greg Landrum
57d2fd2e27 Add (multithreaded) functions to the fingerprint generators for calculating multiple fingeprints in one call (#6910)
* compiles and runs, not tested
backup commit before I break it

* complete the implementation

* add the MT implementation to the C++ library

* tests pass

* remove old code

* release the GIL

* linux builds

* remove some warnings on macos

* changes in response to review
2023-11-24 17:57:33 +01:00
Greg Landrum
2957ab4576 switch to catch2 v3 (#6898)
* switch to catch2 v3
Fixes #6894

* fix a couple of problems noticed in the CI builds

* more warning cleanup

* changes in response to review
2023-11-15 06:45:42 +01:00
Greg Landrum
3866d3c419 Expose fingerprint generator options to python (#6024)
* add test making sure that multiple bits per feature works with other fp types

* simplification

* expose base options class

* remove redundant df_includeChirality from TT generator

* expose the fingerprint arguments (i.e. options) to python

* typo
2023-02-01 04:29:22 +01:00
Greg Landrum
9f6cbc3740 Fixes #5838 (#5959)
* Fixes #5838

* more testing

* update the expected test results

* changes in response to review
2023-01-16 04:12:41 +01:00
Greg Landrum
a96f3ac4b4 FingerprintGenerator refactoring (#5748)
* add FingerprintFuncArguments() to simplify things

* getFingerprintHelper() also uses FingerprintFuncArguments

* port atompairs and tts to use new code

* not working yet

* all tests pass

* move the includeChirality flag to the global arguments
ensure stereochemistry is assigned when calculating fingerprints using chirality (#1993)

* migrate legacy morgan fp code to use generators

* refactoring the way bit info is handled

* all tests pass

* all tests pass

* expose getArguments()

* rename getArguments->getOptions

* copyright updates

* update a test

* remove template from FingerprintArguments
some other refactoring and cleanup

* hopefully fix the windows dll builds

* partial docs update

* improve docs and API

* more docs

* more docs

* a bit of modernization

* more doc tweaks

* changes in response to review
2022-12-28 17:40:13 +00:00
Greg Landrum
776441c064 add includeRedundantEnvironments support to GetMorganGenerator (#5732)
* add includeRedundantEnvironments support to GetMorganGenerator
This is connected with the discussion #5665

* Update MorganGenerator.h
2022-11-07 17:49:40 +01:00