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

implemented JSON parsers for SanitizeFlags and RemoveHsParameters for CFFI and MinimalLib (#8000)

Browse Source 
Co-authored-by: ptosco <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2024-11-16 05:16:25 +01:00
committed by GitHub
parent 999d9097c1
commit 8c1bf34ed7
11 changed files with 228 additions and 25 deletions
Download Patch File Download Diff File Expand all files Collapse all files

17
Code/MinimalLib/common.h
View File

@@ -60,6 +60,9 @@
#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/json_parser.hpp>
#include <RDGeneral/BoostEndInclude.h>
#ifdef RDK_BUILD_THREADSAFE_SSS
#include <atomic>
#endif
#ifndef _MSC_VER
// shutoff some warnings from rapidjson
@@ -113,11 +116,22 @@ RWMol *mol_from_input(const std::string &input,
bool makeDummiesQueries = false;
RWMol *res = nullptr;
boost::property_tree::ptree pt;
unsigned int sanitizeOps = MolOps::SanitizeFlags::SANITIZE_ALL;
if (!details_json.empty()) {
std::istringstream ss;
ss.str(details_json);
boost::property_tree::read_json(ss, pt);
LPT_OPT_GET(sanitize);
auto sanitizeIt = pt.find("sanitize");
if (sanitizeIt != pt.not_found()) {
// Does the "sanitize" key correspond to a terminal value?
if (sanitizeIt->second.empty()) {
sanitize = sanitizeIt->second.get_value<bool>();
} else {
std::stringstream ss;
boost::property_tree::json_parser::write_json(ss, sanitizeIt->second);
updateSanitizeFlagsFromJSON(sanitizeOps, ss.str().c_str());
}
}
LPT_OPT_GET(kekulize);
LPT_OPT_GET(removeHs);
LPT_OPT_GET(mergeQueryHs);
@@ -161,7 +175,6 @@ RWMol *mol_from_input(const std::string &input,
try {
if (sanitize) {
unsigned int failedOp;
unsigned int sanitizeOps = MolOps::SANITIZE_ALL;
if (!kekulize) {
sanitizeOps ^= MolOps::SANITIZE_KEKULIZE;
}