[Software paper] Lacking mention of how features are computed

[exs-cbouy]

Refers to the JOSS submission review: openjournals/joss-reviews#5763

The paper is missing one or two sentences on how the features are computed:

• partial charges: Gasteiger charges calculated with RDKit
• Atomic logP contribution: Crippen method as implemented in RDKit
• Hbond donors and acceptors: SMARTS patterns taken from DAYLIGHT

Since the SMARTS pattern are taken from the DAYLIGHT website, they must be added to the references. (and ideally the RDKit as well)

[JustinYKC]

We have expanded the paper (paper, readme and docs - 6280684) with an explanation of how atomic properties are calculated with RDKit (ref added) – using the Gasteiger algorithm (reference added) for atomic partial charges, Crippen method (reference added) for atomic logP contributions and referenced the paper from which the HBA+HBD acceptor patterns were taken - https://pubs.acs.org/doi/10.1021/ci970431+ . This has been merged into main in 2146bcf and is present in OpenFEPOPS v 1.8.0.

[exs-cbouy]

There seem to be an issue with the reference for Gasteiger charges, it should be Gasteiger & Marsili instead of Wildman & Crippen.

[stevenshave]

Thank you, this was certainly an error on my part. The Gasteiger reference has now been properly inserted in 8303a18.