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Michio Katouda's Projects

cclib icon cclib

Parsers and algorithms for computational chemistry logfiles

dockstream icon dockstream

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

gmxpla icon gmxpla

gromax protein-ligand MD trajectory analysis tools

meekovina icon meekovina

python script easy to use Autodock Vina basic docking simulation

mmtools icon mmtools

Some collected tools for molecular simulation pipelines

mol2tolt icon mol2tolt

File converter from mol2 file to Moltemplate LT file.

molcrystop icon molcrystop

Python script easy to make force field topology of molecular crystals

nequip icon nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

pdbqtprep icon pdbqtprep

Integrated program of PDBFixer and AutoDockTools to prepare protein model of molecular dynamics simulation and AutoDock Vina docking simulation.

placevent3 icon placevent3

Python 3 translation of Placevent - 3D-RISM-based solvent and ion placement software

placingmd icon placingmd

Protein-Ligand Attached Complex Input Generator for Molecular Dynamics

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