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- 2019
Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approachDOI: 10.1186/s13015-019-0138-7 Keywords: Multiple-choice knapsack, Integer Linear Programming, Pseudo-polynomial Dynamic Programming, Partial charge assignment, Molecular dynamics simulations Abstract: Informally, the k-neighbourhood of an atom v is the set of all atoms for which a path of length ≤ k to v exists. Let G [ N k ( v ) ] be the subgraph induced by the k-neighbourhood of v
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