whitead

dmol-book

Deep learning for molecules and materials book

molbloom

Molecular bloom filter tool

molcloud

Make a bunch of molecules

skunk

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

minimalaf

Minimal AlphaFold

robust-mrkl

A langchain agent that retries

symd

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

synspace

Synthesis generative model

nlcc

Natural language computational chemistry command line interface.

ternviz

shout

Async whisper

svelte-chem-algebra

moltext

SMILES to ASCII

autosmith

Make tools quickly

chem-matcher

electronic-dance-music

Experiment directed metadynamics plugin in for lammps or other engines

sanclone

whisper.cpp

Port of OpenAI's Whisper model in C/C++

ssp

simple scholar parser

ldp

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

molskill

Learning chemical intuition from humans in the loop. Supporting code.

svlete-qa-bench

aviary

Gymnasium framework for training language model agents on constructive tasks

framework44.co

litellm

Call all LLM APIs using the OpenAI format. Use Bedrock, Azure, OpenAI, Cohere, Anthropic, Ollama, Sagemaker, HuggingFace, Replicate (100+ LLMs)

lm-seqopt

msgbid

Message bidding

muzero_sketch

poly

A Go package for engineering organisms.

smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.