22 #ifndef RD_STRUCTCHECKER_H_Oct2016
23 #define RD_STRUCTCHECKER_H_Oct2016
27 #include "../RDKitBase.h"
30 namespace StructureCheck {
167 const std::vector<std::pair<AugmentedAtom, AugmentedAtom>> &aaPairs);
177 const std::vector<std::string> &smarts);
181 const std::string &path);
183 const std::vector<std::string> &smarts);
187 const std::string &path);
189 const std::vector<std::string> &smarts);
194 const std::vector<std::string> &smartsTo);
196 const std::vector<ROMOL_SPTR> &to);
205 const std::string &augmentedAtomTranslationsFile =
"",
208 const std::string &patternFile =
"",
209 const std::string &rotatePatternFile =
"",
210 const std::string &stereoPatternFile =
"",
211 const std::string &tautomerFile =
"");
249 BAD_MOLECULE = 0x0001,
250 ALIAS_CONVERSION_FAILED = 0x0002,
251 STEREO_ERROR = 0x0004,
252 STEREO_FORCED_BAD = 0x0008,
254 ATOM_CHECK_FAILED = 0x0020,
255 SIZE_CHECK_FAILED = 0x0040,
257 TRANSFORMED = 0x0100,
258 FRAGMENTS_FOUND = 0x0200,
259 EITHER_WARNING = 0x0400,
260 DUBIOUS_STEREO_REMOVED = 0x0800,
262 STEREO_TRANSFORMED = 0x2000,
263 TEMPLATE_TRANSFORMED = 0x4000,
264 TAUTOMER_TRANSFORMED = 0x8000,
266 BAD_SET = (BAD_MOLECULE | ALIAS_CONVERSION_FAILED | STEREO_ERROR |
267 STEREO_FORCED_BAD | ATOM_CLASH | ATOM_CHECK_FAILED |
270 TRANSFORMED_SET = (TRANSFORMED | FRAGMENTS_FOUND | EITHER_WARNING |
271 DUBIOUS_STEREO_REMOVED | STEREO_TRANSFORMED |
272 TEMPLATE_TRANSFORMED | TAUTOMER_TRANSFORMED | RECHARGED),
281 : Options(options) {}