RMG currently uses chemprop version 0.0.1 to perform machine learning prediction of molecular thermochemistry
This version only supports Python version 3.7 and 3.8, so it is blocking the upgrade of RMG to Python 3.11/12
chemprop will be temporarily removed from RMG to allow upgrading Python versions
This was the original PR where removing chemprop was started, and was eventually folded into #2553.
The eventual re-integration of chemprop will be dependent on the first stable release of v2 (and other steps mentioned in the first linked PR) detailed in this issue:
Summary:
chemprop
version 0.0.1 to perform machine learning prediction of molecular thermochemistrychemprop
will be temporarily removed from RMG to allow upgrading Python versionsThis was the original PR where removing
chemprop
was started, and was eventually folded into #2553.The eventual re-integration of
chemprop
will be dependent on the first stable release of v2 (and other steps mentioned in the first linked PR) detailed in this issue: