UnixJunkie

Cheminformatician

Applied Cheminformatics InternationalCambridge, UK

Pinned Repositories

ACPC
Chemoinformatics tool for ligand-based virtual screening
Language:OCaml19 2 192
bisec-tree
Bisector tree implementation in OCaml
Language:OCaml25 1 370
daft
DAFT Allows File Transfers
Language:OCaml23 6 861
dolog
A dumb OCaml logger
Language:OCaml37 2 197
FASMIFRA
Molecular Generation by Fast Assembly of SMILES Fragments
Language:OCaml57 2 498
minicli
Minimalist OCaml library for command line parsing
Language:OCaml31 1 142
molenc
MolEnc: a molecular encoder using rdkit and OCaml.
Language:OCaml20 1 1652
parany
Parallelize _anything_ //
Language:OCaml54 5 678
smi2sdf3d
3D diverse conformers generation using rdkit
Language:Python23 3 1512
vp-tree
Vantage point tree implementation in OCaml
Language:OCaml19 1 185

UnixJunkie's Repositories

UnixJunkie/molenc
MolEnc: a molecular encoder using rdkit and OCaml.
Language:OCaml20 1 1652
UnixJunkie/vp-tree
Vantage point tree implementation in OCaml
Language:OCaml19 1 185
UnixJunkie/linwrap
Wrapper on top of liblinear-tools
Language:OCaml7 2 52
UnixJunkie/UNIX-fun
Some configuration files to make life under UNIX fun
Language:OCaml6 1 61
UnixJunkie/ACP4
AutoCorrelation of Pharmacophore Features
Language:OCaml3 2 113
UnixJunkie/PAR
Execute shell commands in a parallel and/or distributed way
Language:Python2 1 114
UnixJunkie/opam-repository
Package descriptions for OPAM
Language:OCaml1 1 0
UnixJunkie/cheminformatics-microservice_fork
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Language:JavaScript0 0
UnixJunkie/ChemTSv2
Refined and extended version of ChemTS
Language:Python0 0
UnixJunkie/creative_ml_course
Creative Machine Learning course and notebook tutorials in JAX, PyTorch and Numpy
UnixJunkie/DILI
Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration
Language:Jupyter Notebook0 0
UnixJunkie/gflownet
GFlowNet library specialized for graph & molecular data
UnixJunkie/GNNImplicitSolvent_fork
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
UnixJunkie/IDD-papers-generative-applicability-domains-fork
Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
UnixJunkie/IUPAC_Dissociation-Constants
This repository includes pKa data digitized and curated from reference books published by IUPAC.
UnixJunkie/kgg
An automated workflow to create disease-specific Knowledge Graphs
Language:Jupyter Notebook0 0
UnixJunkie/LoQI-fork
LoQI: Low Energy QM Informed Conformer Generation
UnixJunkie/MolPipeline
A Python package for processing molecules with RDKit in scikit-learn
UnixJunkie/nvMolKit-fork
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
UnixJunkie/Open3D
Open3D: A Modern Library for 3D Data Processing
Language:C++0 0
UnixJunkie/openfe-fep-aws
Educational FEP pipeline using OpenFE on AWS
Language:Python0 0
UnixJunkie/osmordred
Mordred port in cpp
UnixJunkie/pauc_fork
Simple Python package to calculate ROC AUC with confidence intervals using DeLong’s method
Language:Jupyter Notebook0 0
UnixJunkie/pharmacophore-toolkit
Generate simple pharmacophore models from RDKit
Language:Jupyter Notebook0 0
UnixJunkie/sklearn_tanimoto_gp
Tanimoto kernels for scikit-learn
UnixJunkie/SynCoGen
Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling
UnixJunkie/SyntheMol
Combinatorial antibiotic generation
UnixJunkie/TabPFN
⚡ TabPFN: Foundation Model for Tabular Data ⚡
UnixJunkie/Token-Mol
Token-Mol 1.0：tokenized drug design with large language model
Language:Python0 0
UnixJunkie/txt_file_checker
check that a text file has all lines in the proper format
Language:OCaml1 3