Cheminformatics

Chemical Formulas

ChemFormula: ON A SYSTEM OF INDEXING CHEMICAL LITERATURE; ADOPTED BY THE CLASSIFICATION DIVISION OF THE U. S. PATENT OFFICE.¹

CDK: toolkit for drug discovery, descriptors (standalone)
OpenChemLib: Cheminformatics tool kit. Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib (standalone)

nmrglue: Nmrglue: an open source Python package for the analysis of multidimensional NMR data

LillyMol: Eli Lilly set of cheminformatic tools (standalone)
MayaChemTools: Cheminformatics tool kit. A growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs (standalone)

PDBe CCDUtils: A small molecules chemistry toolkit using RDKit for the Protein Data Bank

CDPKit - CONFORT: High-Quality Conformer Generation (standalone).
chemfunc:
Chython: Library for processing molecules and reactions in python way.
cinfony:
ODDT: Open Drug Discovery Toolkit, toolkit for drug discovery (standalone)
OpenBabel: toolkit for drug discovery, file format etc (standalone)
RDKit: Scopy: an integrated negative design python library for desirable HTS/VS database design
rdkit-scripts: rdkit scripts making life easier (standalone)

aqme: AQME, or Automated Quantum Mechanical Environments, facilitates transparent and reproducible quantum chemistry workflows, supporting tasks like conformer generation, QM input file creation, and descriptor generation.
psikit: Psikit is a Python library that serves as a wrapper for Psi4 and RDKit, designed for quick quantum chemical calculations and molecular manipulation.