Table Info

Table 1.

Nodes features

Feature	Size	Description
Atom type	8	One-hot encoded (B, C, N, O, F, P, S, and others)
Hybridization	7	One-hot encoded (other, sp, sp², sp³, sq planar, trigonal bipyramidal, octahedral)
Partial charge	1	Float (Gasteiger charge model)
Is hydrophobic	1	Boolean
Is in an aromatic cycle	1	Boolean
Is H-bond acceptor	1	Boolean
Is H-bond donor	1	Boolean
Is H-bond donor hydrogen	1	Boolean
Is negatively charged/chargeable	1	Boolean
Is positively charged/chargeable	1	Boolean

Declarations

Acknowledgments

The authors thank the supercomputer center ROMEO for providing CPU-GPU times.

Author contributions

KC: Conceptualization, Software, Writing—original draft, Writing—review & editing. AG: Software, Writing— review & editing, Supervision. XV, SB, and LAS: Writing—review & editing, Supervision. All authors read and approved the submitted version.

Conflicts of interest

The authors declare that they have no conflicts of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

The datasets analyzed for this study can be found in the PDBbind website http://pdbbind.org.cn/.

Funding

This work was supported by the Association Nationale de la Recherche et de la Technologie (ANRT) through a CIFRE grant [2020/0691]. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

Copyright

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