MolSoft's Fingerprints MolSoft has developed a proprietary method for generating hashed chemical fingerprints used in chemical search, similarity calculations and QSAR. ICM fingerprints do not use any pre-defined set of fragments. Instead, ICM enumerates all possible linear and some non-linear fragments (circular and triangular) up to a certain size and hash them into a result vector. Equal fragments always get the same position in the vector and fingerprints can be either binary (presence or absence of a fragment) or counted (number of fragment occurrences is counted). The method includes 2D pharmacophore fingerprints whereby Euclidian 3D distance is replaced by number of bonds between atoms to make it applicable to the 2D structures directly.

Additional information on Chemical Fingerprint properties can be read here: http://www.molsoft.com/man/fingerprints.html

Extended Connectivity FingerPrints (ECFP) We also support Extended Connectivity FingerPrints (ECFP).