Can't import SASA

[manajit-das]

I have installed rdkit (version: 2021.03.1), It is working fine, but it is showing the following error "ImportError: cannot import name 'rdFreeSASA' from 'rdkit.Chem'"
Thanks for your help.

[ptosco]

@manajit-das If you have built your own copy of RDKit, you need to enable support for FreeSASA, which is off by default, by adding to your cmake command the relevant flag -DRDK_BUILD_FREESASA_SUPPORT=ON. The RDKit version distributed on conda-forge includes FreeSASA support.

[manajit-das]

Thanks for your answer. I am new to python and cheminformatics. I didn't exactly get what you have mentioned. I didn't make my own copy of RDKit, I just installed using conda. Can the problem be solved if I reinstall the RDkit version distributed on conda-forge?

[Acario]

@manajit-das If you have built your own copy of RDKit, you need to enable support for FreeSASA, which is off by default, by adding to your cmake command the relevant flag -DRDK_BUILD_FREESASA_SUPPORT=ON. The RDKit version distributed on conda-forge includes FreeSASA support.

I have installed the conda-forge version of RDKit and FreeSASA was not installed. Does one still have to go through the cmake build to get FreeSASA to work even with the conda-forge version?

[greglandrum]

You don't tell us which operating system you are using, but FreeSASA is not supported on windows, could that be the problem?

[manajit-das]

Thanks @greglandrum Yeah, I am using windows. Hence is the problem. Thanks for clarifying.

[bp-kelley]

I'll make this an issue and see if the newer releases of FreeSASA perhaps solve this.

…

On Tue, Oct 5, 2021 at 2:09 AM Manajit Das ***@***.***> wrote: Thanks @greglandrum <https://github.com/greglandrum> Yeah, I am using windows. Hence is the problem. Thanks for clarifying. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#4579 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACLOFIETBARMERR6OAOV5QTUFKJBDANCNFSM5FIUNF3Q> . Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

[manajit-das]

Thank you. Hope it will be available in the newer releases.