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First we "cut" the parity-check matrix into two γ p×p 2 matrices, H u and H l. The cutting pattern is defined by an integer vector δ=(δ 0,δ 1,δ 2,⋯,δ γ−1), where 0≤δ 0≤δ 1≤⋯≤δ γ−1≤p.
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It is defined by a integer coefficient vector γ ∈ ℤ s (the dimension s is the number of reactions in R I ) satisfying the following three conditions: (24) S I γ = 0 (25) γ i ≥ 0, if the reaction i is irreversible (26)|| S T γ || > 0 Reaction routes are usually defined [ 39] without the condition (26).
Each peer's ring position is defined by an integer identifier.
We represented each compound by an integer vector of length 53 679 in which the occurrence of a substructure is coded as an integer value.
On the other hand, vector b, defined in (48), is an integer vector.
Specifically, we call the minimal element of defined by a minimal vector, and that defined by a weak minimal vector.
We represent a compound C by a D-dimensional integer vector (an integer vector of length D) as Φ (C ) = (c 1, c 2,..., c D ) T, where c k ∈ ℤ, k = 1,..., D and each element corresponds to the number of times a given chemical substructure from a library of defined substructures occurs in the compound.
expected_dims an integer vector of expected dimension.
dims an integer vector of dimensions.
The NS-descriptor is an integer vector, and the other fingerprints are binary vectors.
The vectors are defined by an angle and a size.
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