Julius Cathalina's repositories
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.
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
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.
patent-reaction-extraction
Text mining of chemical reactions
rdk-rs
Rust bindings for the C++ API of RDKit.
rdkitcffi
Rust wrapper for the RDKit using CFFI
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.
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)