Fingerprinting algorithms for your use. jCompoundMapper provides popular fingerprinting algorithms for chemical graphs such as depth-first search fingerprints, shortest-path fingerprints, extended connectivity fingerprints, autocorrelation fingerprints (e.g. CATS2D), radial fingerprints (e.g. Molprint2D), geometrical Molprint, atom pairs, and pharmacophore fingerprints.

usage: jCMapper
-a Atom Type: CDK_ATOM_TYPES, ELEMENT_NEIGHBOR, ELEMENT_NEIGHBOR_RING, ELEMENT_SYMBOL, CUSTOM, DAYLIGHT_INVARIANT, DAYLIGHT_INVARIANT_RING
-c Fingerprinting algorithm: DFS, ASP, AP2D, AT2D, AP3D, AT3D, CATS2D, CATS3D, PHAP2POINT2D, PHAP3POINT2D, PHAP2POINT3D, PHAP3POINT3D, ECFP, ECFPVariant, LSTAR, SHED, RAD2D, RAD3D
-d Distance cutoff / search depth
-f MDL SD file
-ff Output format: LIBSVM_SPARSE, LIBSVM_MATRIX, FULL_CSV, STRING_PATTERNS, WEKA_HASHED, WEKA_NOMINAL, BENCHMARKS
-h Print help
-hs Hash space size (default=2^18)
-l Label (MDL SD Property)
-lt Label threshold
-m Distance measure (matrix format): TANIMOTO, MINMAX
-o Output file
-s Stretching factor (3D fingerprints)

Requirements:
* Java

The license of this software is Free, you can free download and free use this calculator software.