- class ChemPackageDetectors extends DG.Package {
-
- static likelyNames = [
- 'structure', 'mol', 'molecule', 'smiles', 'rdkit',
- 'canonical_smiles', 'core', 'scaffold'];
-
- // typical r-group names, such as "R1" or "R100-family"
- static likelyRegexps = [/[r|R][0-9]+(\W|$)/];
-
- static likelyChemicalName(s) {
- return ChemPackageDetectors.likelyNames.some((likelyName) => s.endsWith(likelyName)) ||
- ChemPackageDetectors.likelyRegexps.some((regexp) => regexp.test(s));
- }
-
- static validSmilesChars = new Uint32Array([0, 671083320, 1073741823, 134217726, 0, 0, 0, 0]);
- static validFirstSmilesChars = new Uint32Array([0, 256, 134857308, 573448, 0, 0, 0, 0]);
- static numberOfMolsToCheck = 100;
- static numberOfMolsToCheckRdKit = 10;
-
- static validChar(pos) {
- return (ChemPackageDetectors.validSmilesChars[Math.floor(pos / 0x20)] & (1 << (pos & 0x1f))) !== 0;
