- <init>
- calculate
Calculates the fingerprints for the given IAtomContainer, and stores them for
subsequent retrieval.
- getFP
- getFPCount
- setPerceiveStereo
Sets whether stereochemistry should be re-perceived from 2D/3D coordinates. By
default stereochemist
- getBitFingerprint
Calculates the circular fingerprint for the given IAtomContainer, and folds the
result into a single
- getCountFingerprint
- appendInteger
- bondOrderBioType
- calculateBioTypes
- circularIterate
- considerBioTypeAromaticity