OpenEye dependencies are a barrier to using perses

[danielguion]

LICENSE: Could not open license file "oe_license.txt" in local directory
LICENSE: N.B. OE_LICENSE environment variable is not set
LICENSE: N.B. OE_DIR environment variable is not set
LICENSE: No product keys!
LICENSE: No product keys!
LICENSE: No product keys!
LICENSE: No product keys!
The OpenEye Toolkits are found to be installed but not licensed and therefore will not be used.
The OpenEye Toolkits require a (free for academics) license, see https://docs.eyesopen.com/toolkits/python/quickstart-python/license.html
The OpenEye Toolkits are found to be installed but not licensed and therefore will not be used.
The OpenEye Toolkits require a (free for academics) license, see https://docs.eyesopen.com/toolkits/python/quickstart-python/license.html
Combined CHARMM parameters written to /ocean/projects/bio240023p/shared/MC1_Project/step6/WT_oCoQ10_rN2/system_after_equil.xml
LICENSE: No product keys!
LICENSE: No valid license found for oechem

[mikemhenry]

Agreed! Unfortunately perses isn't under active development. I recommend you check out https://github.com/OpenFreeEnergy/openfe which is based on some perses bits and doesn't require an openeye license.

[danielguion]

Thank you for the recommendation. Unfortunately OFE does not support FEP introducing dual topology of a protein mutation compared to WT - only making the mutation to the ligand that I know of

[IAlibay]

Thank you for the recommendation. Unfortunately OFE does not support FEP introducing dual topology of a protein mutation compared to WT - only making the mutation to the ligand that I know of

This is currently work in progress, we can't guarantee a timeline but there is definitely someone actively working on it.