whitead/psurf

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1
Language
R
Created over 13 years ago
Updated about 12 years ago

whitead/psurf

whitead

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Protein surface scripts and code

paper-qa

LLM Chain for answering questions from documents with citations

dmol-book

Deep learning for molecules and materials book

Jupyter Notebook

molbloom

Molecular bloom filter tool

molcloud

Make a bunch of molecules

numerical_stats

Introduction to Numerical Methods and Statistics with Jupyter Notebooks & Python

Jupyter Notebook

skunk

Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.

nlcc

Natural language computational chemistry command line interface.

symd

N-Dimensional MD engine with symmetry group constraints

Jupyter Notebook

robust-mrkl

A langchain agent that retries

synspace

Synthesis generative model

emoji-chem

🥳emojis in chemistry⚗️🥳

Jupyter Notebook

marvis

VMD Audio/Text control with natural language

emoji-math

A complete waste of time

ternviz

chemhover

Jupyter Notebook

shout

ForcePy

Coarse-graining library that implements Force-matching

graphnmr

protein-emoji

Files and utilities for protein-emoji

molecule-dream

Jupyter Notebook

svelte-chem-algebra

simple-chem-benchmarks

plumed-experiments

A fork of plumed which has experiment directed metadynamics and experiment directed simulation implementations.

electronic-dance-music

Experiment directed metadynamics plugin in for lammps or other engines

vdict

pyodide-worker

A demo of how to use pyodide in a web worker

sqlshare-r

SQLShare API for R

chem-matcher

autosmith

Make tools quickly

JSMD

A molecular dynamics written in javascript

peplib

Peptide library methods

clipmol

Jupyter Notebook

svlete-qa-bench

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