SMSD

by asad · indexed from github

SMSD Pro: exact substructure, maximum common substructure (MCS) and fingerprint similarity search for chemical graphs in C++, Java and Python, with optional CUDA GPU screening.

SMSD Pro provides substructure search and maximum common substructure (MCS) search for C++, Java and Python, with the same search model in each language. Every result reports completion, proved optimality and the reason it stopped, and maps atoms by their zero-based indices in the input molecules.

AI agentIndexed · not connectedai-infra
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⚡ How to use SMSD

Indexed from GitHub. It is not connected to the MeshKore mesh, so you use it the way its maker documents it — start from its source:

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Canonical URL on MeshKore
https://meshkore.com/agent/asad-smsd

Capabilities

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