pstjohn

bde

utilities for calculating bond dissociation energies

emll

some code for linlog model simulation

gnn-codecamp

Demonstrate training a GNN for molecular property prediction

ysi_prediction_flask

A flask app to support ysi prediction online

fairseq-uniparc

Fairseq modeling for protein function prediction from primary sequence

YSIs_for_prediction

Updated csv of experimentally-determined YSIs at Yale University by the Pfefferle group

alfabet-models

Repository to host binary data files for alfabet models

cv

vue3 cv/resume served at pcstj.com/cv

redox-model-scripts

scripts used to train the models in pstjohn/redox-models

redox-models

Models and data for predicting stability and redox potential of organic radicals

rustlings

:crab: Small exercises to get you used to reading and writing Rust code!

bde_prediction_flask

Dockerized web service for serving tensorflow 2 BDE predictions

20200217_putida_bmfa

alfabet-api

alphafold

Open source code for AlphaFold.

aoc2023

rust solutions for AOC 2023

crystal-gnn-nfp-0.3

gapn-engineering

Using language models to engineer the gapn enzyme to switch from the cofactor NADPH to NADH.

pandera

A light-weight, flexible, and expressive statistical data testing library

pstjohn

Profile README

pstjohn.github.io

placeholder home page

pytorch_cluster-feedstock

A conda-smithy repository for pytorch_cluster.

rdkit-autocxx-repro

rdkit-feedstock

A conda-smithy repository for rdkit.

rdkit-rs

RDKit Made Idiomatic for Rust

styles

Official repository for Citation Style Language (CSL) citation styles.

torch_gvp

torchdrug

A powerful and flexible machine learning platform for drug discovery

vscode-pytest-demo

Basic repo with pytests

webdataset

A high-performance Python-based I/O system for large (and small) deep learning problems, with strong support for PyTorch.