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molecule-builder

Here are 5 public repositories matching this topic...

jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

molecular-dynamics open-science coarse-grained-molecular-dynamics lammps amber opls force-fields molecule-builder molecule-editor lammps-script-creator lammps-data lammps-tool

Updated Oct 26, 2024
Python

mosdef-hub / mbuild

A hierarchical, component based molecule builder

python molecular-dynamics molecular-simulation mosdef molecule-builder mbuild

Updated Oct 31, 2024
Python

qcscine / molassembler

Chemoinformatics toolkit with support for inorganic molecules

chemistry graph-algorithms molecule data-structures chemoinformatics molecule-builder conformer-generator stereochemistry

Updated Aug 26, 2024
C++

lukasturcani / vabene

Make valid molecular graphs!

chemistry molecule molecule-builder

Updated Mar 8, 2024
Python

jewettaij / emoltemplate

A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate

molecular-dynamics espresso coarse-grained-molecular-dynamics force-fields molecule-builder

Updated Mar 12, 2020

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