Andrew White

dmol-book. Deep learning for molecules and materials book

744

molbloom. Molecular bloom filter tool

130

molcloud. Make a bunch of molecules

98

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

90

numerical_stats. Introduction to Numerical Methods and Statistics with Jupyter Notebooks & Python

66

minimalaf. Minimal AlphaFold

56

robust-mrkl. A langchain agent that retries

51

symd. N-Dimensional MD engine with symmetry group constraints written in C

49

synspace. Synthesis generative model

48

nlcc. Natural language computational chemistry command line interface.

46

protein-emoji. Files and utilities for protein-emoji

27

emoji-chem. 🥳emojis in chemistry⚗️🥳

25

marvis. VMD Audio/Text control with natural language

19

emoji-math. A complete waste of time

15

ForcePy. Coarse-graining library that implements Force-matching

11

ternviz. Python

11

chemhover. In progress

10

shout. Async whisper

9

graphnmr. Python

8

molecule-dream. Molecules

7

svelte-chem-algebra. JavaScript

6

moltext. SMILES to ASCII

5

pyodide-worker. A demo of how to use pyodide in a web worker

4

Img2Mol. Jupyter Notebook

4

chem-matcher. Rust

4

JSMD. A molecular dynamics written in javascript

3

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

3

vdict. Python

3

sanclone. Python

3

autosmith. Make tools quickly

3

whisper.cpp. Port of OpenAI's Whisper model in C/C++

3

electronic-dance-music. Experiment directed metadynamics plugin in for lammps or other engines

3

sqlshare-r. SQLShare API for R

2

clipmol. Jupyter Notebook

2

ssp. simple scholar parser

2

svlete-qa-bench. JavaScript

1

ldp. Agent framework for constructing language model agents and training on constructive tasks.

1

DECIMER-Image_Transformer. DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers

1