Chemivec

Vectorized Cheminformatics Python library, based on EPAM Indigo toolkit C-API and using NumPy for input/output.

Supported operations:

rxn_subsearch(input, query) - reaction substructure match
    input : reaction SMILES array (numpy, pandas and python list supported)
    query : reaction query SMARTS, ex "C=C>>C-C"

Example usage:

import numpy as np
import chemivec

arr = np.array(['[C:1]=O>>[C:1]O', 'C=O>>CO'])
query = "[C:1]=O>>[C:1]O"
res = chemivec.rxn_subsearch(arr, query=query)
print(res)

# Output: array([ True, False]) 

Multithreading

Multithreading realized by OpenMP library. By default, tries to use maximum available number of cores. Number of cores can be specified as a global option or passed as a parameter.

import chemivec

chemivec.rxn_subsearch(arr, query=query)   # default max available cores
chemivec.set_option("n_jobs", 12)                 # change defaults
chemivec.rxn_subsearch(arr, query=query, n_jobs=8)

Atom-to-atom matching (AAM)

If atom mapping is present in the query, ex [C:1]>>[C:1] chemivec follows the standard DAYLIGHT SMARTS rules declared here https://www.daylight.com/dayhtml/doc/theory/theory.smarts.html (Section 4.6 Reaction Queries)

Install

Download from pip

pip install chemivec

Build from sources

python3 -m twine check wheelhouse/*

Misc

To check dependencies of your *.pyd library dumpbin should be run from developer command prompt of VS 2022

dumpbin mylib_c_ext.pyd /DEPENDENTS