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auto_martini

Automatic MARTINI parametrization of small organic molecules

autosynroute

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-multicore-ocaml

A collection of libraries, experiments and ideas relating to OCaml 5 (multicore + effects)

awesome-ocaml

A curated collection of awesome OCaml tools, frameworks, libraries and articles.

awesome-python-chemistry

A curated list of Python packages related to chemistry

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

batlist_bench_01

benchmarks for BatList's favg and fsum

batpp

A dumb, source to source, preprocessor for OCaml code

batteries-included

Batteries Included project

bbb-score

A script using RDKit to reproduce the BBB score reported by Gupta.

benchmark_gp

Benchmarking Gaussian Process Regression on the MoleculeACE dataset

benchmarking_platform

bfee2

binding free energy estimator 2

biaae

Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders

bimodal

binana

mirror of https://git.durrantlab.pitt.edu/jdurrant/binana/

binarystringclassifier

Binary string classification of SMILES with an LSTM

biniou

Extensible binary data format, like JSON but faster

biocaml

OCaml Bioinformatics Library

bisec-tree

Bisector tree implementation in OCaml

bitv

OCaml bit vector library

blog_post_example_scripts

Compilation of small example scripts to complement blog posts

brew-evolution

:fast_forward: Proposals for changes to the Homebrew package manager.

bytearray

Efficient OCaml marshaling to and from bigarrays

camltc

Tokyo Cabinet bindings for OCaml

camlzip

Reading and writing zip and gzip files from OCaml

canvas

Coarse-grained anisotropic network model for variable resolution simulations

carbon

Incomplete SMILES parser

caviar

Protein cavity identification and automatic subpocket decomposition