msteijaert Goto Github PK

attentivefp

aws.s3

Amazon Simple Storage Service (S3) API Client

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

fcd

Fréchet ChemNet Distance: A quality measure for generative models for molecules

jmetalpy

A framework for single/multi-objective optimization with metaheuristics

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

onnxmltools

ONNXMLTools enables conversion of models to ONNX. Supports CoreML, LightGBM, LibSVM, and XGBoost

pandas

Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

r_dependency_examples

rdkit

The official sources for the RDKit library

seldon-core

A framework to deploy, manage and scale your production machine learning to thousands of models

shinyproxy-dash-demo

Image to demo how to deploy Dash apps using ShinyProxy

smurff

Bayesian Factorization with Side Information in C++ with Python wrapper

sysreqsdb

SystemRequirements mappings for R packages