jewettaij / moltemplate Star 249 Code Issues Pull requests 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 Aug 11, 2024 Python
mosdef-hub / mbuild Star 171 Code Issues Pull requests A hierarchical, component based molecule builder python molecular-dynamics molecular-simulation mosdef molecule-builder mbuild Updated Sep 13, 2024 Python
qcscine / molassembler Star 32 Code Issues Pull requests 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 Sponsor Star 22 Code Issues Pull requests Make valid molecular graphs! chemistry molecule molecule-builder Updated Mar 8, 2024 Python
jewettaij / emoltemplate Star 1 Code Issues Pull requests 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