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lychi

Layered Chemical Identifier

lz4-chans

open/close binary channels with LZ4 compression in the background

machine-learning-meets-pka

map4

The MinHashed Atom Pair fingerprint of radius 2

mayachemtools

mirror of http://www.mayachemtools.org/download/mayachemtools.tar.bz2 as of 25/09/2022

md-comparison

Molecular Dynamics in a variety of languages

medchem_moves

mendeleev

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

menhir

meta-caret

OCaml wrapper for the R caret package

mgig

An efficient feature selection algorithm for text classification

mini-ml-exercise

a toy compiler training project

minicli

Minimalist OCaml library for command line parsing

mipgen

Simple Molecular Interaction Potential Generator in Python (mirror of https://sourceforge.net/projects/mipgen/)

missing-unix

The quest for missing UNIX commands

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

mod

modifiednb

Popular cheminformatics Naïve Bayes model implemented in scikit-learn

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

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