| function | produces | ||
| smiles | canonical smiles, kekule smiles, etc. | ||
| valid | true/false for valid smiles or binmol | ||
| +smarts | |||
| matches | true/false for smarts match | ||
| count_matches | count of smarts matches | ||
| list_matches | list of atom numbers matching | ||
| mcss | maximum common substrucutre | ||
| +smirks | |||
| xform | smiles transformed/reacted by smirks | ||
| miscellaneous | |||
| fp | bitstring | ||
| public166keys | bitstring | ||
| amw | average molecular weight | ||
| tpsa | polar surface area | ||
| glogp | gNova logP | ||
function |
produces |
|
| tanimoto | % similarity | |
| tversky | % similarity | |
| dice | % similarity | |
| hamming | % similarity | |
| bit_contains | true/false | |
| bit_density | % of bits set | |
| isbit_set | true/false |
strmol |
|
|
| smiles | binmol |
gNova "type" |
PostgreSQL data type |
purpose |
| smiles | text | Simplified molecular input line entry specification |
| binmol | bytea | OEBinary v2; for internal and advanced use |
| strmol | text | "files" in any of OpenEye file formats |
| bitstring | bit varying, bit(1024), bit(166) | fingerprints and fragment keys |