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10 search results found

3dmol.js ⭐ 720

WebGL accelerated JavaScript molecular graphics library

A deep learning framework for molecular docking

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

🧬 An R package for visualizing molecular data in 3D

Denoptim ⭐ 31

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Q6 Repository -- EVB, FEP and LIE simulator.

Donostia Natural Orbital Functional Software

Turbomoleio ⭐ 12

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Scripts to prepare and analyze molecular dynamics simulations

Livecomsjournal.github.io ⭐ 6

Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)

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Python Computational Chemistry (133)

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