Look at the files in the data directory. They are group contribution
descriptors. You can define your own too as described in the docs.
On 22 Sep 2017 7:56 p.m., "MD Simulation" <mdsimulationgr...@gmail.com>
wrote:
Hi,
Could someone point me in the right direction of where OBProp is
calculating some of the descriptors? I'm mainly interested in how it's
getting values for logP, PSA and MR.
Thanks!
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