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awesome-python-chemistry

A curated list of Python packages related to chemistry

bimodal

Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).

caffeine_new_structures

The repository for the creation of new chemical structures for caffeines.

code

Compilation of R and Python programming codes

colchicine_ml

Machine learning for colchicine derivatives, anticancer activity

dalex

moDel Agnostic Language for Exploration and eXplanation

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.

deepaffinity

Protein-compound affinity prediction through unified RNN-CNN

descriptors-heroku

hello-world

Something new

indole_new_structures

The repository for the creation of new chemical structures for indoles.

keras_gaia

Keras Gaia handles datasets and models for Keras in simple projects

math_areas_and_volumes

molecular-descriptors

A piece of useful details.

molecular_desc_heroku

molecular_descriptors_app

This repository contains molecular descriptors application

molecular_docking_vina_cpu

Windows usage of AutoDock Vina CPU

molecule_structure_generation

molvecgen

Molecular vectorization and batch generation

password_generator

This repo contains password generator application

pdbfixer

PDBFixer fixes problems in PDB files

pdf_merger

This app allows to merge *.pdf files.

pyscreener

pythonic interface to virtual screening software

pyscreener_old

pythonskills

random_numbers

release

Deep Reinforcement Learning for de-novo Drug Design

seq_to_seq_and_dock_amu

Master thesis materials

stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

syba

Synthetic Bayesian Classification