ralfgermany Goto Github PK

awesome-python-chemistry

A curated list of Python packages related to chemistry

bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

bigsmiles

An open-source effort towards accessible polymer data

bpe-example

Supporting code for post on Rust implementation of Byte pair Encoding

chem_features

Python file to generate various features and molecular descriptors using RDKit and MayachemTools.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

dl201

Deep learning 201

fairseq

Facebook AI Research Sequence-to-Sequence Toolkit written in Python.

flory_fox_scraper

Program to (a) scrape information on glass transition temperatures of polymers and (b) perform a Flory-Fox fit.

hoeffdingd

Efficient implementation of Hoeffding Distance in Python for large datasets

neural_chemical_name_standardization

Repository for paper "Chemical Names Standardization using Neural Sequence to Sequence Model"

pka_lookup

Python script to lookup pKa values

polymer_knowledge_extraction

py101

🐍Python Bootcamp 101

pycon2017-optimizing-pandas

Materials for PyCon 2017 presentation on optimizing Pandas code

python-bpe

Byte Pair Encoding for Python!

python-byte_pair_encoding

Byte Pair Encoding (BPE)

python-pubchem-api

Crawl data of compounds from [PubChem](https://pubchem.ncbi.nlm.nih.gov/).

random-forest-regression

A simple implementation of Random Forest Regression in python.

rdkit

The official sources for the RDKit library

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

smilespe

SMILES Pair Encoding: A data-driven substructure representation of chemicals

streamlit-app-starter

A base for creating a Streamlit App for Web Scrapping

subword-nmt

Unsupervised Word Segmentation for Neural Machine Translation and Text Generation

transformers

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.