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ai3sd_hackathon

Solubility challenge hackathon repository.

cage_prediction

cage_reinforcement_learning

cascade

CAlculation of NMR using Deep LEarning

chem_llm_hackathon

Repository for the Imperial 2023 large language model hackathon.

cp2k

Quantum chemistry and solid state physics software package

cpp-coursework

da_summer_school_hackathon

early-stage-assessment

fons_datathon_testing

Used for automated testing

hangman

hypertunnel

✨ Expose any local TCP/IP service on the internet.

mordred

a molecular descriptor calculator

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

nmrvis

Package for analysing NMR spectra.

openms

The codebase of the OpenMS project

opennmt-py

Open Source Neural Machine Translation and (Large) Language Models in PyTorch

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

pymol-scripts

Scripts for making nice pymol figures.

python-coursework

quantumscript

Quantum chemical calculations performed in JavaScript. Made for educational purposes.

ratemymolecule

spectra_tools

Contains useful functions and tools for analysing spectra in chemistry.

stk

A Python library for building, manipulating, analyzing and automatic design of molecules.

stko

A collection of molecular optimisers and property calculators for use within stk.

streetmerchant

🤖 The world's easiest, most powerful stock checker

surfaces_datathon

Repository for the datathon.

synthetic_accessibility_project

Project files for synthetic accessibility project.

xtb

Semiempirical Extended Tight-Binding Program Package