jcathalina Goto Github PK

aizynthfinder

A tool for retrosynthetic planning

base16-vim

Base16 for Vim

chem-leach

A personal project entailing a remake of Daniel Lowe's code for chemical reaction extraction from (USPTO) patent application and grants, written in Rust.

coffeine

Covariance Data Frames for Predictive M/EEG Pipelines

configs

My configuration files

drugex

De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

drugex-plus-r

A reduced and simplified version of the deep reinforcement learning-based drug molecule generator, DrugEx created by Xuhan Liu. Created to facilitate experimentation and expansion.

drugstandards

Python tools for standardizing drug names to generic names.

faers-drug-norm

Repository for a project on standardizing drug name entries in spontaneous reporting system databases.

gflownet

GFlowNet related training and environment code

gflownet-original

Generative Flow Networks

iced-coffeine

A polars based fork of Denis Engemann's coffeine library implementing covariance dataframes for predictive M/EEG pipelines.

jcathalina

jcathalina.github.io

kickstart.nvim

A launch point for your personal nvim configuration

nvchad

Blazing fast Neovim config providing solid defaults and a beautiful UI, enhancing your neovim experience.

patent-reaction-extraction

Text mining of chemical reactions

pcmol

Multi-target de novo molecular generator conditioned on AlphaFold latent embeddings.

rdk-rs

Rust bindings for the C++ API of RDKit.

rdkitcffi

Rust wrapper for the RDKit using CFFI

rustxnorm

rxitect

A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

selfies-rs

A Rust port of Self-Referencing Embedded Strings (SELFIES), for learning purposes.

spiddor

Modeling, simulation and analysis of Boolean networks applied to Systems Pharmacology.

throwaway

nothing to see here.

torchgfn

GFlowNet library

uspto-downloader

Repo for the uspto downloader util to automatically and asynchronously (optional) download uspto files for data collection purposes.

vimrc

The ultimate Vim configuration (vimrc)