Descriptor Java class | Descriptor | Description |
---|---|---|
ECFP-hashfingerprint | V357, V415, V338 V129, V296 | Generation of the fixed-length bit string |
Chi chain | SCH.7 | SCH-7—Simple chain, order 7 |
VCH.7 | VCH-7-Valence chain, order 7 | |
Chi cluster | VC.3 | Valence chain, order 3 |
Chi path cluster | VP.7 | Valence path, order 7 |
Autocorrelation | ATSp5 | Broto-Moreau autocorrelation—lag 5/weighted by polarizabilities |
Atom type electrotopological state | minHBint2 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 |
SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | |
maxHBint7 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | |
maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | |
maxsOH | Maximum atom-type E-State: –OH | |
SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | |
naasC | Count of atom-type E-State::C:– | |
Molecular linear free energy relation | MLFER_BO | Overall or summation solute hydrogen bond basicity |
BCUT | BCUTp.1Â h | nlow highest polarizability weighted BCUTS |
Molecular distance edge | MDEC | Molecular distance edge between all secondary carbons |
5 Z scale protein descriptor | Z5_5_Aa85 | Z5 for amino acid 85 |