spadavec Goto Github PK

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

crem

CReM: chemically reasonable mutations framework

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

ex-novo-web

ifttt_clone

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

maximize_entropy

Selects subset of molecules from set that meets bit diversity requirements

osm4

OSM4 Predictions, Round 2

osm4_predictions

Predictions Only

osm_s4

S4 predictions for OSM

perses

Experiments with expanded ensembles to explore chemical space

practicalcheminformatics

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

pydeseq2

A Python implementation of the DESeq2 pipeline for bulk RNA-seq DEA.

scanpy

Single-Cell Analysis in Python. Scales to >1M cells.

series4_predictivemodel

Can we Predict Active Compounds in OSM Series 4?

sfi

An implementation of the Solubility Forecast Index (SFI)

shannon-entropy

Recovery of active molecules from larger dataset using shannon entropy as selection metric

tankbind

Open source code for TankBind. Galixir Tenchnologies

targetid

Target Identification Workflow using CHEMBL Naive Bayes approach

tybalt

Training and evaluating a variational autoencoder for pan-cancer gene expression data