smi2sdf3d:使用rdkit进行3D多样化构象生成 源码
smi2sdf3d 使用rdkit进行3D多样化构象生成 算法和参数来自: @article{DBLP:journals/jcisd/EbejerMD12, author = {Jean{-}Paul Ebejer and Garrett M. Morris and Charlotte M. Deane}, title = {Freely Available Conformer Generation Methods: How Good Are They?}, journal = {Journal of
文件列表
smi2sdf3d-master.zip
(预估有个5文件)
smi2sdf3d-master
data
test_input.smi
100B
test.sh
186B
LICENSE
34KB
README.md
621B
smi2sdf.py
7KB
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