pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

- implement #9194 (#9197)

Browse Source 
- remove redundant #include
- avoid unnecessary copy of match
- expose SubstructMatchParams to JS MinimalLib
- add JS SubstructMatchParams test

Co-authored-by: ptosco <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2026-03-26 05:00:42 +01:00
committed by GitHub
parent b56f3dc68a
commit adf060c881
6 changed files with 69 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
Code/MinimalLib/jswrapper.cpp
View File

@@ -656,8 +656,20 @@ EMSCRIPTEN_BINDINGS(RDKit_minimal) {
get_avalon_fp_as_uint8array))
#endif
#endif
.function("get_substruct_match", &JSMolBase::get_substruct_match)
.function("get_substruct_matches", &JSMolBase::get_substruct_matches)
.function("get_substruct_match",
select_overload<std::string(const JSMolBase &) const>(
&JSMolBase::get_substruct_match))
.function(
"get_substruct_match",
select_overload<std::string(const JSMolBase &, const std::string &)
const>(&JSMolBase::get_substruct_match))
.function("get_substruct_matches",
select_overload<std::string(const JSMolBase &) const>(
&JSMolBase::get_substruct_matches))
.function(
"get_substruct_matches",
select_overload<std::string(const JSMolBase &, const std::string &)
const>(&JSMolBase::get_substruct_matches))
.function("get_descriptors", &JSMolBase::get_descriptors)
.function("get_morgan_fp",
select_overload<std::string() const>(&JSMolBase::get_morgan_fp))