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93 lines
2.2 KiB
C++
93 lines
2.2 KiB
C++
//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <map>
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#include "StructChecker.h"
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namespace RDKit {
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namespace StructureCheck {
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static const char *flags[] = {
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"BAD_MOLECULE",
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"ALIAS_CONVERSION_FAILED",
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"STEREO_ERROR",
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"STEREO_FORCED_BAD",
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"ATOM_CLASH",
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"ATOM_CHECK_FAILED",
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"SIZE_CHECK_FAILED",
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"", // reserved error = 0x0080,
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"TRANSFORMED",
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"FRAGMENTS_FOUND",
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"EITHER_WARNING",
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"DUBIOUS_STEREO_REMOVED",
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"RECHARGED",
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"STEREO_TRANSFORMED",
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"TEMPLATE_TRANSFORMED",
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"TAUTOMER_TRANSFORMED",
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};
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// Converts structure property flags to a comma separated string
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std::string StructChecker::StructureFlagsToString(unsigned f) {
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std::string s;
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for (unsigned bit = 0; bit < 16; bit++) {
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if (0 != (f & (1 << bit))) {
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if (!s.empty()) {
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s += ",";
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}
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s += flags[bit];
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}
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}
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return s;
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}
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// Converts a comma separated string to a StructureFlag unsigned integer
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class FMap : public std::map<std::string, unsigned> {
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public:
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FMap() {
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for (unsigned bit = 0; bit < 16; bit++) {
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if (*flags[bit]) {
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(*this)[std::string(flags[bit])] = (1 << bit);
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}
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}
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}
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};
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unsigned StructChecker::StringToStructureFlags(const std::string &str) {
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static const FMap fmap; // map name string to StructureFlags enum value
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unsigned int f = 0;
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const char *token = str.c_str();
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while (*token) {
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while (*token && *token <= ' ') { // skip whitespaces (<tab>|<space>...)
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token++;
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}
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unsigned len = 0;
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while (token[len] && !(token[len] == ',' || token[len] <= ' ')) {
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len++;
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}
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if (0 == len) {
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continue;
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}
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std::string name(token, len);
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auto it = fmap.find(name);
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if (fmap.end() != it) {
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f |= it->second;
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}
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while (token[len] &&
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(token[len] == ',' || token[len] <= ' ')) { // skip delimeter
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len++;
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}
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token += len;
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}
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return f;
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// there is no way to return syntax error in input string
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}
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} // namespace StructureCheck
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} // namespace RDKit
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