RDKit: MolProcessing.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
MolProcessing.h
Go to the documentation of this file.
1//
2// Copyright (C) 2024 Greg Landrum and other RDKit contributors
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef RD_MOLPROCESSING_H
12#define RD_MOLPROCESSING_H
13
14#include <vector>
15#include <boost/dynamic_bitset.hpp>
16#include <DataStructs/BitVects.h>
17#include <GraphMol/RDKitBase.h>
18#include <GraphMol/FileParsers/GeneralFileReader.h>
19#include <GraphMol/Fingerprints/FingerprintGenerator.h>
20#include <GraphMol/Fingerprints/MorganGenerator.h>
21
22#ifdef RDK_BUILD_THREADSAFE_SSS
23#include <thread>
24#include <mutex>
25#endif
26
27namespace RDKit {
28 namespace MolProcessing {
29 namespace details {
30 RDKIT_MOLPROCESSING_EXPORT extern GeneralMolSupplier::SupplierOptions
31 defaultSupplierOptions;
32}
33template <typename OutputType = std::uint32_t>
34std::vector<std::unique_ptr<ExplicitBitVect>> getFingerprintsForMolsInFile(
35 const std::string &fileName,
36 const GeneralMolSupplier::SupplierOptions &options =
37 details::defaultSupplierOptions,
38 FingerprintGenerator<OutputType> *generator = nullptr);
39
40} // namespace MolProcessing
41} // namespace RDKit
42#endif
BitVects.h
Pulls in all the BitVect classes.
FingerprintGenerator.h
GeneralFileReader.h
MorganGenerator.h
RDKitBase.h
pulls in the core RDKit functionality
RDKit::FingerprintGenerator
class that generates same fingerprint style for different output formats
Definition FingerprintGenerator.h:321
export.h
RDKIT_MOLPROCESSING_EXPORT
#define RDKIT_MOLPROCESSING_EXPORT
Definition export.h:361
RDKit::MolProcessing::details
Definition MolProcessing.h:29
RDKit::MolProcessing::details::defaultSupplierOptions
RDKIT_MOLPROCESSING_EXPORT GeneralMolSupplier::SupplierOptions defaultSupplierOptions
RDKit::MolProcessing
Definition MolProcessing.h:28
RDKit::MolProcessing::getFingerprintsForMolsInFile
std::vector< std::unique_ptr< ExplicitBitVect > > getFingerprintsForMolsInFile(const std::string &fileName, const GeneralMolSupplier::SupplierOptions &options=details::defaultSupplierOptions, FingerprintGenerator< OutputType > *generator=nullptr)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::GeneralMolSupplier::SupplierOptions
Definition GeneralFileReader.h:27