Man pages for bachi55/rcdkTools
rcdkTools
| binary_maccs_pattern | MACCS SMARTS pattern that represent binary properties. |
| calculate_descriptor_from_inchi | Calculate molecular descriptors from InChI |
| calculate_descriptor_from_smiles | Calculate molecular descriptors from SMILES |
| calculate_fingerprints_from_inchi | Calculate molecular fingerprints from inchi |
| calculate_fingerprints_from_smiles | Calculate molecular fingerprints from smiles |
| count_maccs_pattern | MACCS SMARTS pattern that can be counted |
| descriptors_to_matrix | Construct a descriptor matrix from... |
| fingerprints_to_matrix | Construct a fingerprint matrix |
| fp3_obabel_pattern | OpenBabel FP3 SMARTS pattern |
| get_count_fingerprint_mask | Calculate mask to exclude molecular counting fingerpints |
| get_descriptor_meta_data | Metadata for CDK descriptors |
| get_fingerprint_dimensions | Determine the fingerprint dimension |
| get_fingerprint_mask | Calculate mask to exclude molecular fingerpints given a set... |
| inchi2smiles | Convert InChIs to SMILES |
| logp_obabel_pattern | OpenBabel logp SMARTS pattern |
| setdiff_fingerprints | Calcualte the set-difference for two sets of fingerprints... |
| write_fingerprint_mask_to_csv_file | Store fingerprint mask into csv-file |
| write_fingerprint_to_csv_file | Convert fingerprint list into a matrix and write it to a... |
| write_fingerprint_to_json_file | Convert fingerprint list into a JSON string and write it to a... |
