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conformer_search

Generate possible conformations for small molecules for subsequent semi-empirical optimization.

consent

ligand-based virtual screening with consensus queries

core

Jane Street Capital's standard library overlay

core_kernel

Jane Street Capital's standard library overlay (kernel)

coronavirus_structural_task_force

Repository for the molecular structures related with Corona virusses and their re-processing

cpi_prediction

This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional neural network (CNN) for proteins.

cpmlib

Classification and Regression Performance Metrics library

cpu

Core pinning for OCaml

create-ocaml-pkg

how to quickly get an rpm or deb package for a recent version of the compiler

crem

CReM: chemically reasonable mutations framework

croc

A package for computing ROC curves and early recognition with CROC.

cryptokit

A library of cryptographic primitives (ciphers, hashes, etc) for OCaml

cs-guide

Some guidelines for computational scientists

csn_tutorial

Jupyter Notebook Tutorials for Creating Chemical Space Networks

d3r

Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

daft

DAFT Allows File Transfers

dash-tree

Partial Charge assignment for Molecular Dynamics

datamol

Molecular Processing Made Easy.

dbm

The legacy CamlDBM library for accessing NDBM/GDBM database files

deep-learning-with-r-notebooks

R notebooks for the code samples of the book "Deep Learning with R"

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepchem-playground

some scripts using deepchem

deepfmpo

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

deeprmsd-vina_optimization

DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

delinker

denoptim

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking