Fingerprint Types Supported in Open Babel
What Fingerprint Types are Supported in Open Babel?
You can get a list of fingerprint types supported in Open Babel by running the "babel -L fingerprints" command:
fyicenter$ babel -L fingerprints FP2 Indexes linear fragments up to 7 atoms. FP3 SMARTS patterns specified in the file patterns.txt FP4 SMARTS patterns specified in the file SMARTS_InteLigand.txt MACCS SMARTS patterns specified in the file MACCS.txt
FP2 is the default fingerprint type used in "babel" command. It is described in Open Babel documentation as:
FP2, a path-based fingerprint which indexes small molecule fragments based on linear segments of up to 7 atoms (somewhat similar to the Daylight fingerprints):
A molecule structure is analyzed to identify linear fragments of length from 1-7 atoms. Single atom fragments of C, N, and O are ignored. A fragment is terminated when the atoms form a ring.
For each of these fragments the atoms, bonding and whether they constitute a complete ring is recorded and saved in a set so that there is only one of each fragment type. Chemically identical versions, (i.e. ones with the atoms listed in reverse order and rings listed starting at different atoms) are identified and only a single canonical fragment is retained.
Each remaining fragment is assigned a hash number from 0 to 1020 which is used to set a bit in a 1024 bit vector
2020-12-15, 700👍, 0💬
Molecule Summary: ID: FYI-1000960 SMILES: COc1cc(CCC(=O)/C=C/CCc2c c(OC)c(O)c(OC)c2)ccc1OReceived at...
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Molecule Summary: ID: FYI-1000950 SMILES: CCCCCc3cc(O)c2C1C=C(C)CC C1C(C)(C)Oc2c3Received at FYIcent...
Molecule Summary: ID: FYI-1000188 SMILES: Cl.CC1(C)N=C(N)N=C(N)N1O CCCc1ccccc1Received at FYIcenter....
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