apallath

pgcc

Newly revamped website for Penn Graduate Consulting Club

paperfetcher-web-app

Automate handsearching and citation searching for your systematic reviews.

bioicons

A library of free open source icons for science illustrations in biology and chemistry

pdbfixer

PDBFixer fixes problems in PDB files

localcolabfold

ColabFold on your local PC

packmol

Packmol - Initial configurations for molecular dynamics simulations

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

reveal.js

The HTML Presentation Framework

blas-lapack-in-c-cplusplus

Examples of using BLAS and Lapack in C and C++

awesome-tips

paperfetcher

Pip-installable Python package to automate handsearching and citation searching for systematic reviews.

trappeua

GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

dmol-book

Deep learning for molecules and materials book

demo-uber-nyc-pickups

A Streamlit demo to interactively visualize Uber pickups in New York City

streamlit

Streamlit — A faster way to build and share data apps.

ml-surveys

📋 Survey papers summarizing advances in deep learning, NLP, CV, graphs, reinforcement learning, recommendations, graphs, etc.

LSTM-predict-MD

Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network

State-Predictive-Information-Bottleneck

RAVE

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

making-it-rain

Cloud-based molecular simulations for everyone

missing-semester

The Missing Semester of Your CS Education 📚

software-development

A primer on software development best practices for computational chemistry

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

sample_cmake

This repo is to understand the working of cmake and make in a C++ project

wham

UWHAM implemented using log-likelihood maximization with dlib

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-tensorflow

OpenMM plugin to define forces with neural networks

openmm-torch

OpenMM plugin to define forces with neural networks