axelrolov Goto Github PK

3dinfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

al-folio

A beautiful, simple, clean, and responsive Jekyll theme for academics

alexeyorlov.github.io

Dr. Alexey Orlov's personal website.

altmol

Plugin to show molecule images on mouseover using RDKit and Altair

autodock-vina

AutoDock Vina

axelrolov

Config files for my GitHub profile.

bio2rdf-mapping

A community resource to develop ontologies to map Bio2RDF to community developed ontologies

bio2rdf-scripts

Scripts that Bio2RDF users have created to generate RDF versions of scientific datasets

biopandas

Working with molecular structures in pandas DataFrames

biopython

Official git repository for Biopython (originally converted from CVS)

chemdist_paper

Code and material necessary for the reproduction of the results in the paper "Application of deep metric learning to molecular similarity".

chemical_similarity_search

Converting chemical formulae to fingerprints and then compared for similarity in Milvus.

co2_chemical_solvents

Datasets, models and scripts related to the publication on the design of new amines for the effective CO2 absoprtion.

conformalpredictor

Machine learning accelerated docking screens

controlled-peptide-generation

source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"

crem

CReM: chemically reasonable mutations framework

deap

Distributed Evolutionary Algorithms in Python

dynetx

Dynamic Network Analysis library

edesigner_core

espsim

Scoring of shape and ESP similarity with RDKit

ete

Python package for building, comparing, annotating, manipulating and visualising trees. It provides a comprehensive API and a collection of command line tools, including utilities to work with the NCBI taxonomy tree.

evomol

Evolutionary algorithm for molecular properties optimization

geneticalgorithmpython

Source code of PyGAD, a Python 3 library for building the genetic algorithm and training machine learning algorithms (Keras & PyTorch).

geodiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

geoldm

Geometric Latent Diffusion Models for 3D Molecule Generation

gplearn

Genetic Programming in Python, with a scikit-learn inspired API

graphinvent

Graph neural networks for molecular design.

gypsum_dl

Mirror of https://git.durrantlab.pitt.edu/jdurrant/gypsum_dl/

hepato-derep-lignin

hiv_deeplearning

HIV Drug Resistance Prediction with Deep Learning