Table Info

Table 2.

Intra- and Inter-molecular edge features

Feature	Size	Intra	Inter	Description
Length/distance	1	X	X	Float
Belongs to an aromatic cycle	1	X	-	Boolean
Belongs to a ring	1	X	-	Boolean
Type	3	X	-	One-hot (simple, double, or triple)
Is a hydrogen bond	1	-	X	Boolean
Is a salt bridge	1	-	X	Boolean
Is a hydrophobic contact	1	-	X	Boolean
Has π-stacking	1	-	X	Boolean
Has π-cation	1	-	X	Boolean

π-stacking, and π-cation are only available for inter-molecular edges whose terminal atom from the protein side belongs to a ring. X: applicable; -: not applicable

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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