mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
c8aa10c80f
* Fixes #3797 * [WIP] Add tautomer queries to the substruct library * Add TautomerQuery to CMake * Add missing TautomerQuery functions, python wrapper and tests * Add python wrappers for Substruct Library Tautomer Queries * Explictly label non-const pattern function now that we have both * Use boost::shared_ptr not std::shared_ptr * Fix java builds * One more try to fix java builds * Fix Java Tests * Run clang format * Reenable tests * Fix annoyingly stupid bug and annoying commit of debug code * Fix documentation * reenable ifdef threadsafe check * Throw warning and perform tautomer search instead of bailing with incorrect fingerprints * Simplfy api with templates * Fix SubstructLibrary java issues * minor API cleanup * simplify the SWIG wrappers Co-authored-by: Brian Kelley <bkelley@relaytx.com> Co-authored-by: greg landrum <greg.landrum@gmail.com>
39 lines
1.4 KiB
C++
39 lines
1.4 KiB
C++
//
|
|
// Copyright (C) 2020 Brian P. Kelley
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
// This file is part of the RDKit.
|
|
// The contents are covered by the terms of the BSD license
|
|
// which is included in the file license.txt, found at the root
|
|
// of the RDKit source tree.
|
|
//
|
|
#ifndef RDK_SSSFACTORY
|
|
#define RDK_SSSFACTORY
|
|
#include <RDGeneral/export.h>
|
|
#include "SubstructLibrary.h"
|
|
#include <GraphMol/FileParsers/MolSupplier.h>
|
|
|
|
namespace RDKit {
|
|
//! Create pattern fingerprints for the given substructure library
|
|
//! The substructure library must not already have fingerprints
|
|
/*
|
|
\param sslib The substructure library (without pattern fingerprints)
|
|
\param patterns if supplied, use this pattern holder and take ownership
|
|
\param numThreads the number of threads to use, -1 for all threads [default 1]
|
|
*/
|
|
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(
|
|
SubstructLibrary &sslib, boost::shared_ptr<FPHolderBase> patterns,
|
|
int numThreads = 1);
|
|
|
|
//! Create default pattern fingerprints for the given substructure library
|
|
//! The substructure library must not already have fingerprints
|
|
/*
|
|
\param sslib The substructure library (without pattern fingerprints)
|
|
\param numThreads the number of threads to use, -1 for all threads [default 1]
|
|
*/
|
|
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib,
|
|
int numThreads = 1);
|
|
} // namespace RDKit
|
|
|
|
#endif
|