Popular repositories Loading

1. NNMDKit NNMDKit Public

   Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics simulations

   Python 3

2. cPEPmatch cPEPmatch Public

   Computational approach to rationally design cyclic peptides that bind to protein-protein interfaces.

   Jupyter Notebook 2 1

3. Graph-Based-Molecular-Synthesis Graph-Based-Molecular-Synthesis Public

   Forked from wcatykid/Graph-Based-Molecular-Synthesis

   Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.

   C++ 1

4. opam opam Public

   Forked from ocaml/opam

   opam is a source-based package manager. It supports multiple simultaneous compiler installations, flexible package constraints, and a Git-friendly development workflow.

   OCaml 1

5. BDE-db2 BDE-db2 Public

   GNN models and Datasets for Halogen BDEs

   Jupyter Notebook 1

6. Mol_MassSpectra_MLP Mol_MassSpectra_MLP Public

   Implementation of mass spectrum prediction from Extended Connectivity Fingerprint (ECFP) and Extended 3-Dimensional Fingerprint (E3FP) using MLP

   Python 1