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小分子原子序号不一致 RMSD计算

已有 3805 次阅读 2018-1-26 15:21 |系统分类:科研笔记

同一个小分子不同构象RMSD计算方法,分子中原子的序号不一致,请使用schromdinger的命令行

run rmsd.py  1.sd 2.sd 就可以自动计算RMSD了。

注意小分子的格式使用sd 不能使用PDB


I am trying to calculate the RMSD between the docked pose of a ligand, and the same co-crystallized ligand. Unfortunately the atom numbers don't match, resulting in an error. Do I have to renumber the atom numbers or is there any other way of doing it?

Yes, you can use the script, rmsd.py, which is available in your software installation. This script computes the RMSD after automatically renumbering the atoms. It is a command-line script, which you can run as follows:

$SCHRODINGER/run rmsd.py file1file2

where file1 and file2 are the Maestro files that contain the co-crystallized ligand and the pose file. If you have generated ionization or tautomeric states of your ligand, you should use the -use_neutral_scaffold option to ensure that the multiple bonds patterns and ionization states are ignored when calculating the RMSD.





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