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pk-organics's Projects

hydroxynator icon hydroxynator

Adjusts topology files with GAFF to have GAFF-DC charges

icn3d icon icn3d

WebGL-based protein structure viewer

ipfs icon ipfs

Peer-to-peer hypermedia protocol

ipfs-companion icon ipfs-companion

Browser extension that simplifies access to IPFS resources on the web

ir783-qsnap icon ir783-qsnap

Analysis of Quantitative Structure-Nanoparticle Assembly Prediction (QSNAP) descriptors for predicting drug-indocyanine dye (IR783) nanoparticle formation.

jarvis icon jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

kgcn icon kgcn

A graph-based deep learning framework for life science

kilt icon kilt

Library for Knowledge Intensive Language Tasks

lammps icon lammps

Public development project of the LAMMPS MD software package

langmuir icon langmuir

Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells

learnreactions icon learnreactions

Identify reaction events in reactive molecular dynamics simulations

levulinic-nanoreactor-qc icon levulinic-nanoreactor-qc

Data repository for: Application of the Ab Initio Nanoreactor to the Development of a New Peroxide-Driven Ketone Oxidation Reaction

libmolgrid icon libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

libp2p icon libp2p

A modular and extensible networking stack which solves many challenges of peer-to-peer applications.

lime icon lime

Lime: Explaining the predictions of any machine learning classifier

lomap icon lomap

Alchemical mutation scoring map

martinize.py icon martinize.py

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

mat icon mat

The official implementation of the Molecule Attention Transformer.

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