pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-05 22:04:27 +08:00
Code Issues Packages Projects Releases Wiki Activity

Minor tweaks to SubstructLibrary (#3564)

Browse Source 
* - added some missing const keywords
- added an addFingerprint overload to allow passing pointers
- added a test

* changes in response to review

* removed print

* added missing shared_ptr declaration

* added PatternNumBitsHolder serialization

* - merged with upstream changes and resolved conflicts
- got rid of PatternNumBitsHolder and leveraged the serialization version to get the PatternHolder to be backwards-compatible

* built substructLibV1.pkl with an older version of boost

* reverted serialization version to 1
only write numBits if != 2048 and only read numBits if it exists in the archive

* bogus commit just to trigger a rebuild
This commit is contained in:
Paolo Tosco
2020-12-10 01:42:38 +01:00
committed by GitHub
parent e7e17adc4e
commit 8030c36e5b
7 changed files with 195 additions and 43 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp
View File

@@ -276,7 +276,7 @@ int internalGetMatches(
std::vector<unsigned int> SubstructLibrary::getMatches(
const ROMol &query, bool recursionPossible, bool useChirality,
bool useQueryQueryMatches, int numThreads, int maxResults) {
bool useQueryQueryMatches, int numThreads, int maxResults) const {
return getMatches(query, 0, mols->size(), recursionPossible, useChirality,
useQueryQueryMatches, numThreads, maxResults);
}
@@ -284,7 +284,7 @@ std::vector<unsigned int> SubstructLibrary::getMatches(
std::vector<unsigned int> SubstructLibrary::getMatches(
const ROMol &query, unsigned int startIdx, unsigned int endIdx,
bool recursionPossible, bool useChirality, bool useQueryQueryMatches,
int numThreads, int maxResults) {
int numThreads, int maxResults) const {
std::vector<unsigned int> idxs;
internalGetMatches(query, *mols, fps, startIdx, endIdx,
recursionPossible, useChirality,
@@ -296,7 +296,7 @@ unsigned int SubstructLibrary::countMatches(const ROMol &query,
bool recursionPossible,
bool useChirality,
bool useQueryQueryMatches,
int numThreads) {
int numThreads) const {
return countMatches(query, 0, mols->size(), recursionPossible, useChirality,
useQueryQueryMatches, numThreads);
}
@@ -304,7 +304,7 @@ unsigned int SubstructLibrary::countMatches(const ROMol &query,
unsigned int SubstructLibrary::countMatches(
const ROMol &query, unsigned int startIdx, unsigned int endIdx,
bool recursionPossible, bool useChirality, bool useQueryQueryMatches,
int numThreads) {
int numThreads) const {
return internalGetMatches(query, *mols, fps, startIdx, endIdx,
recursionPossible, useChirality,
useQueryQueryMatches, numThreads, -1);
@@ -312,7 +312,7 @@ unsigned int SubstructLibrary::countMatches(
bool SubstructLibrary::hasMatch(const ROMol &query, bool recursionPossible,
bool useChirality, bool useQueryQueryMatches,
int numThreads) {
int numThreads) const {
const int maxResults = 1;
return getMatches(query, recursionPossible, useChirality,
useQueryQueryMatches, numThreads, maxResults)
@@ -322,7 +322,7 @@ bool SubstructLibrary::hasMatch(const ROMol &query, bool recursionPossible,
bool SubstructLibrary::hasMatch(const ROMol &query, unsigned int startIdx,
unsigned int endIdx, bool recursionPossible,
bool useChirality, bool useQueryQueryMatches,
int numThreads) {
int numThreads) const {
const int maxResults = 1;
return getMatches(query, startIdx, endIdx, recursionPossible, useChirality,
useQueryQueryMatches, numThreads, maxResults)