Exact(1)
In fact, in the trellis proposed by Ben-Jamaa et al. [15], all binary paths of length l are valid candidates; the constraint on L is not considered.
Similar(59)
-type path Path based fingerprints encode paths of length 0 7.
where is the normalized weight of the paths of length.
Only very few are connected via paths of length ≥ 1.
We found that for paths of length two edges, 43% of the 195 paths scored significantly better than random.
In this case, only common losses for paths of length two are considered: Common path with Kpeaks (CPK).
In this case, only common losses for paths of length two are considered: Common path with K peaks (CPK ).
Furthermore, >70% of the 650 paths of length 3 and >85% of the thousands of paths of length 4 5 scored significantly better than random (Fig. 4).
Obviously, this can be generalized to paths of arbitrary lengths but here, we will limit ourselves to paths of length two.
It is defined as: (4) where Φ lig (c) is a binary vector whose bits indicate the presence or absence of all linear path of length l or less as subgraph of the 2D structure of c.
These encode all paths in the molecular graph up to a path length of P into a binary vector of length V, but the default values for V and P are different for each toolkit: 1024 and 7 for OpenBabel, 1024 and 8 for the CDK, and 2048 and 7 for RDKit.
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