MUlti SImilarity CALCulation
Just a simple tool to calculate tanimoto similarity values using multiple types of fingerprints.
Fingerprints implemented in current version: morgan, rdkit, and maccs.
Outputs a table (.txt) including a first column with molecules/names from query file, a second column with molecules/names from dataset file, and column(s) with similarity values.
Need to run the script in a folder with two .smi files: one for the query and one for the dataset.
Useful to make a fast pair-match similarity comparison, or to further use the outputted table for chemical diversity analysis.
* it's advisable to run the script in a conda environment with the libraries (such as rdkit) properly installed
- musicalc.py
- query.smi
- dataset.smi