HaibaraEs's repositories
MolVS
Molecule Validation and Standardization
py4chemoinformatics
Python for chemoinformatics
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
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scutjy2015@163.com 版权所有，违权必究 Tan 2018.06
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
ECUST_Select-couse-test
检测华理研究生选课系统是否开放
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
sigma
LVPP sigma-profile database
PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
ORGANIC
Code repo for optimizing distributions of molecules.
FreeSolv
Experimental and calculated small molecule hydration free energies
keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
InnerOuterRNN
Inner- and Outer Recursive Neural Networks for Chemoinformatics
fityk
curve fitting (peak fitting) software
RoboBohr
Machine learning framework for electronic structure prediction of molecules