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modlamp

Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.

mol2-file-format-spec

MOL2 file format specification

mol2ecfp4

convert molecules to their ECFP4 fingerprint using rdkit

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

mol_opt

molbloom

Molecular bloom filter tool

molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

molecular-datasets

A collection of molecular datasets for meta-learning.

molecular-entropies

Data and analysis scripts for understanding molecular entropies, including conformer flexibility

molenc

MolEnc: a molecular encoder using rdkit and OCaml.

molfunc

fast functionalisation of molecules

molgnn

GNN-based QSAR classification and regression models

molhash

Create molecular hashes

molpal

active learning for accelerated high-throughput virtual screening

molpher-lib

C++/Python Library for Systematic Chemical Space Exploration

molplotly

add-on to plotly which show molecule images on mouseover!

mols2grid

Interactive chemical viewer for 2D structures of small molecules

moltaut

MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water

molvs

Molecule Validation and Standardization

mordred

a molecular descriptor calculator

morfeus

A Python package for calculating molecular features

mosdef-gomc

MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

multitask-gnn

Github repository for the Multitask-GNN paper

muv

Generate maximum unbiased validation (MUV) datasets for virtual screening

nfsopam

wrapper shell script to run opam faster when your $HOME is served via NFS

ngl

WebGL protein viewer

nlopt-ocaml

nmrium

React component to display and process nuclear magnetic resonance (NMR) spectra.

nonconformist

Python implementation of the conformal prediction framework.