I'm interested in using the component contribution method to calculate dGs for reactions that contain arbitrary compounds not necessarily in KEGG and are defined with just inchis. I've been rooting through the (python) code, but am having some trouble finding out the best way to do this. Any ideas?
I'm interested in using the component contribution method to calculate dGs for reactions that contain arbitrary compounds not necessarily in KEGG and are defined with just inchis. I've been rooting through the (python) code, but am having some trouble finding out the best way to do this. Any ideas?
Thanks!