some-script

一些批处理或计算脚本

3_Exploratory Data Analysis_acetylcholinesterase_alt.ipynb 使用scopy计算小分子理化性质，需要smiles，可以计算出logP,MW,TPSA,logS,acceptHB,donorHB,并保存

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
3_Exploratory Data Analysis_acetylcholinesterase_alt.ipynb		3_Exploratory Data Analysis_acetylcholinesterase_alt.ipynb
README.md		README.md
amber-蛋白-小分子复合物.txt		amber-蛋白-小分子复合物.txt
bedroc.py		bedroc.py
cat.py		cat.py
catligpro.py		catligpro.py
copy_ligand.py		copy_ligand.py
exact-no.py		exact-no.py
exact.py		exact.py
lignamechanger.py		lignamechanger.py
process_creat_feature_data.py		process_creat_feature_data.py
process_delectconect-liushuo.py		process_delectconect-liushuo.py
process_delectconect.py		process_delectconect.py
process_namechanger.py		process_namechanger.py
remove_solvent-lu.py		remove_solvent-lu.py
批处理		批处理

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