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VirtualFlow / VFVS

VirtualFlow for Virtual Screening
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REAL Space files can not be downloaded #50

Closed ylyzz21 closed 7 months ago

ylyzz21 commented 1 year ago

Hi Gorgulla,

I am trying to use a subset of REAL Space for docking using this link. However, there is no response when clicking wget. The content downloaded by URLs and PowerShell seems to be the local location rather than an address that I can download. For example,

URLs: 127.0.0.1/AF/AFAABABBCCAABAAAAA.tar 127.0.0.1/AF/AFAABABBCCAABABAAB.tar

PowerShell: Invoke-WebRequest 127.0.0.1/AF/AFAABABBCCAABAAAAA.tar -OutFile AF/AFAABABBCCAABAAAAA.tar Invoke-WebRequest 127.0.0.1/AF/AFAABABBCCAABABAAB.tar -OutFile AF/AFAABABBCCAABABAAB.tar

I don't know how to use these information to download the REAL Space subset I want.

Could you please help me to resolve this issue or suggest any further steps I can take to troubleshoot it? I appreciate any help you can provide.

Thank you, Kaiyue

akshat998 commented 8 months ago

Hi @ylyzz21,

I believe that this is not the latest link for the REAL Space. Could you please give the following a try? https://virtual-flow-8c3b9.web.app/

Regards Akshat

ylyzz21 commented 8 months ago

Hi Akshat,

Thank you for your enthusiastic reply, I am very happy to see the latest link. I see that the 'get script' button seems to require a 'complete todofile'. Could you kindly tell me where this file is If it's convenient for you?

Thanks, Kaiyue

csecker commented 7 months ago

Hi @ylyzz21,

the complete todo file can be obtained from the aws bucket, where also the library is stored (https://registry.opendata.aws/vf-libraries/). You need to request access via the form on the bottom of this page: https://virtual-flow.org/real-space-2022q12

After you have been granted access, you can get the todo file from the s3 bucket (s3://vf-libraries/) using e.g. the aws command line tool.

The script generated by the selector tool on https://virtual-flow.org/real-space-2022q12-interactive-tranche-table can then be used to generate a smaller subset todo file from the complete to do file (comprising only the tranches that were selected by you).

Please let us know if you have further questions!

Best Chris