GraphSim TK 2.0.0¶
Adding two new fingerprint types:
OEFPType_Circularfingerprint is generated by exhaustively enumerating all circular fragments grown radially from each heavy atom of the input molecule up to the given radius. (See more details in Circular Fingerprint section and
Adding version numbers for fingerprints that prevents the comparison of fingerprints that are generated by different versions of the algorithm. (See more details in Fingerprint version number section and
Adding three more atom typing options that can be used when generating path, circular or tree fingerprints:
OEGetFPTypefunction that generates a fingerprint type from a valid string representation.
OEFPTypeParamsthat allow to extract the parameters of the fingerprint types from their string representation:
Adding 9 code examples in four different languages (C++, Python, Java, C#) that demonstrate the usage of fingerprints and functionalities.
Adding a new chapter Fingerprint Types, that gives more details about fingerprint types.
Adding two new examples to the Storage and Retrieval chapter that demonstrate how to store and retrieve fingerprints in SDF files.
Rewriting part of the User-defined Fingerprint chapter, since the two new fingerprint types can also be customized.
Adding two new chapters: