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Open3DALIGN 2.28

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Open3DALIGN is an open-source software aimed at unsupervised molecular alignment. Open3DALIGN is a command-line tool which is operated by means of a few commands which can be entered interactively from a command prompt, read from a batch script or piped through standard input. If PyMOL is installed on the system while Open3DALIGN is being operated interactively, the setup of alignments can be followed in real time on PyMOL's viewport. ...

Author Paolo Tosco
License Freeware
Price FREE
Released 2014-11-20
Downloads 375
Filesize 4.10 MB
Requirements
Installation Instal And Uninstall
Keywords molecular alignment, molecular dynamics, dataset compound, molecule, alignment, compund
Users' rating
(5 rating)
Open3DALIGNCADWindows XP, Windows Vista, Windows 7
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Open3DALIGN

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... workflow could be the following: 1. A dataset is imported as SDF file 2. Optionally, for each compound of the dataset a quenched molecular dynamics (QMD) conformational search is ... more template compounds are chosen, then the whole dataset is best-aligned to the template(s). The alignment is ...