pdbqt(similar to, say.pdb, or.xyz) is one of the file formats OpenBabel may readandwrite. It is not an executable / library likeobgrep, or theobguiare. If working well,pdbqtshould be visible as input / output in the GUI of OpenBabel, or -- from the CLI / cmd.exe --the command...
openbabelsdf-2drdkit-chemtanimotosimilaritylarge-sdf-files UpdatedMar 19, 2024 Jupyter Notebook Load more… Add a description, image, and links to theopenbabeltopic page so that developers can more easily learn about it. To associate your repository with theopenbabeltopic, visit your repo's la...
然后file export molecular pdb 格式 (A clear everything)然后重新打开这个文件 用sele-h-valence 去掉不必要的小分子细节,把hydrogen也隐藏。 找到氢键:A find polar contact , to other atoms in objects.
Clearly, repeated searching of the same set of molecules will involve repeated use of the same set of fingerprints. To avoid the need to recalculate the fingerprints for a particular multi-molecule file (such as an SDF file), Open Babel provides afastindexformat that solely stores a fingerpri...
2019/06/04 [Open Babel] multi-molecule sdf is converted to multi-MODEL pdbqt Thomas Evangelidis 2019/05/27 Re: [Open Babel] tanimoto coefficient for obspectrophores Francois Berenger 2019/05/27 Re: [Open Babel] tanimoto coefficient for obspectrophores Francois Berenger 2019/05/23 Re: [...
molecule too large, 1200+ atoms, openbabel is limited to 1000. Could this error be thrown by other converters? -- I tried -o svg, -o png, and -o sdf, and in each case obabel/obgui pegged one cpu core at 100% and sat there -- the longest I tried before killing it was 20 ...
现在有个问题就是怎么通过smile生成例如logP、MW等物理性质
开发者ID:ericchansen,项目名称:q2mm,代码行数:8,代码来源:sdf_to_mae.py 示例7: OBMol ▲点赞 5▼ # 需要导入模块: import openbabel [as 别名]# 或者: from openbabel importOBMol[as 别名]defOBMol(self):ifnotself._OBMolandself._source: ...
sdf -- MDL MOL format smi -- SMILES format sy2 -- Sybyl Mol2 format tdd -- Thermo format test -- Test format [Write-only] therm -- Thermo format tmol -- TurboMole Coordinate format txyz -- Tinker MM2 format [Write-only]
1.redhat可以使用setup配置IP 网络配置dhcp是*号代表自动获取 重启网络服务service network restart ONBOOT...