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mcts-rna

MCTS-RNA is a computational tool for solving RNA inverse folding problem with controlling the GC-content of the RNA sequence very precisely.

mdapackmol

MDAnalysis wrapper around Packmol

mdcli

Some tools for the analysis and pre/post-processing of molecular dynamics data.

mdts

Materials Design by Monte Carlo Tree Search

mech_util

Python utility that converts Chemkin-format chemical reaction mechanism with reversible reactions into one with only irreversible reactions

megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

metk

Model Evaluation Toolkit

michelanglo-app

A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site

michelanglo-protein-module

protein module for Michelanglo and VENUS (handles the actual protein analysis)

michelanglo-transpiler

The transpiler part of Michelaɴɢʟo which converts PyMOL to NGL

minidrugbank

A repository to track the creation and evolution of the MiniDrugBank Molecule set

ml-glossary

Machine learning glossary

ml_iterative_algorithm

ml_models_deploy

Machine Learning model deployment

ml_relampago

mmelemental

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

mmic

Molecular Mechanics Interoperable Components

mmic_autodock_vina

MMIC for molecular docking using AutoDock Vina

mmic_ffpa

MMIC for force field parameter assignment

mmic_mda

MMIC translator for MDAnalysis/MMSchema

mmic_parmed

MMIC translator for ParmEd/MMSchema

mmic_qcschema

MMSchema/QCSchema translator

mmic_util

General-purpose utility component

molcalc

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

molecular_graph_prediction

molecular_rectifier

Given an RDKit molecule that does not sanitise, correct it until it does

moleculartransformer

molecules

Common molecule fragments for visualization in Avogadro

molecules_dataset_collection

Collection of data sets of molecules for a validation of properties inference

molequeue

Desktop integration of high performance computing resources