Module `ccsfp.informatics`

Expand source code

# Copyright IBM Corporation 2022.
# SPDX-License-Identifier: MIT
from ccsfp.informatics import finger_prints
from ccsfp.informatics import inchi
from ccsfp.informatics import smiles
from ccsfp.informatics import molecules_and_images
from ccsfp.informatics import carbon_capture
from ccsfp.informatics import chemical_space_map
from ccsfp.informatics import generation
from ccsfp.utilities import utility_functions

Sub-modules

ccsfp.informatics.carbon_capture
ccsfp.informatics.chemical_space_map: This module is intended to allow one to easily build a force directed graph of chemical space using the networkx python modules …
ccsfp.informatics.finger_prints
ccsfp.informatics.generation: This module is designed for molecular enumeration from core scaffolds and sidechains. It is not fool proof and makes zero effort to identify whether …
ccsfp.informatics.inchi
ccsfp.informatics.molecules_and_images
ccsfp.informatics.smiles