Open Babel version: 3.1.1 Operating system and version: Windows 10 Expected Behavior I want to convert several molecules from sdf format to pdbqt. Actual Behavior I can't find pdbqt format neither in the output format options nor in the input. I tried reinstalling MGLTools, as it has AutoD...
将sdf数据库中得第一个分子摘出，-h时正常运行，没有警告，后续不加-ocopy转换成pdbqt，ds打开连接没...
配体是多肽；命令是 obabel *.sdf -O A.pdbqt -m -h -xb --gen3D --minimize --ff GAFF；...
openbabelvinapdbqtautodoc-vina UpdatedFeb 28, 2022 nbehrnd/RegioSQM Star0 Code Issues Pull requests This repository will help you to screen large library of molecules at early stage. This repo comprises 3 notebooks that split large sdf files into smaller sets that are easy to handle, similarity...
obabel ligands.sdf -O ligands.mol2 2 molecules converted 不知道为啥出来两个。 由于pymol需要用到,顺手装了 conda install -c schrodinger pymol-bundle autodock4还不能在mac上装。 1step File-open mol小分子文件 Ligand——Input——Choose,做几个Torsion tree,detect+choose 后 Save as PDBQT。
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: [...
Open Babel is a chemical toolbox designed to speak the many languages of chemical data. - openbabel/NEWS at master · philthiel/openbabel
AutoDock PDBQT: Options to preserve hydrogens and/or atom names (Matt Harvey) CAR: Improved space group support in .car files (kartlee) CDXML: Read/write isotopes (Roger Sayle) CIF: Extract charges (Kirill Okhotnikov) CIF: Improved support for space-groups and symmetries (Alexandr Fonari)...
I believe this to be a bug with Open Babel This is a feature request Environment Information Open Babel version: Open Babel 3.1.0 -- Oct 12 2020 -- 14:19:26 Operating system and version: macOS Big Sure 11.2.1 Expected Behavior obabel *.x...