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. Author manuscript; available in PMC: 2017 Aug 24.
Published in final edited form as: J Comput Aided Mol Des. 2016 Aug 24;30(8):595–608. doi: 10.1007/s10822-016-9938-8

Fig. 3.

Fig. 3

A → P operation. Ax is a matrix containing features for atoms a, b, etc. The vi are intermediate values obtained by applying f to features for a given pair of atoms concatenated in both possible orderings (ab and ba). Applying g to these intermediate ordered pair features results in an order-independent feature vector for atom pair ab