Group#
The group level in MolSysMT encompasses residues, solvent molecules, ions, and functional building blocks. In addition to general query helpers, specialized submodules provide domain-specific operations for amino acids, ions, water, lipids, nucleotides, saccharides, small molecules, and terminal cappings.
General Group Operations#
Querying group classifications in molecular systems |
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Inferring group type from residue name strings |
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Extracting standard covalent bond pairs for residues |
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Validating recognized group classifications |
Specialized Group Submodules#
Dedicated tools for amino acid residues and 1-letter translations |
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Identification and database queries for ion species |
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Validation of standard solvent and water models |
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Operations for N-terminal and C-terminal capping groups |
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Validation of ligands and small molecule entities |
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Identification of DNA and RNA nucleotide residues |
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Validation of membrane lipids |
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Identification of carbohydrate and saccharide units |