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ase_ani

ANI-1 neural net potential with python interface (ASE)

deepchem

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

deeplearning-500-questions

深度学习500问，以问答形式对常用的概率知识、线性代数、机器学习、深度学习、计算机视觉等热点问题进行阐述，以帮助自己及有需要的读者。 全书分为18个章节，近30万字。由于水平有限，书中不妥之处恳请广大读者批评指正。 未完待续............ 如有意合作，联系[email protected] 版权所有，违权必究 Tan 2018.06

ecust_select-couse-test

检测华理研究生选课系统是否开放

fityk

curve fitting (peak fitting) software

freesolv

Experimental and calculated small molecule hydration free energies

innerouterrnn

Inner- and Outer Recursive Neural Networks for Chemoinformatics

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

molvs

Molecule Validation and Standardization

mordred

a molecular descriptor calculator

organic

Code repo for optimizing distributions of molecules.

prophet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

py4chemoinformatics

Python for chemoinformatics

robobohr

Machine learning framework for electronic structure prediction of molecules

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sigma

LVPP sigma-profile database

wechat_jump_game