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Builders and More: |
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Entry |
Accesses a builder for common organic fragments (e.g., "sp3
carbon"), functional groups and rings for easy construction of
organic molecules. |
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Expert |
Extends building throughout the entire Periodic Table. Includes
groups, rings and a library of common ligands. |
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Peptide |
Accesses a library of amino acids for construction of polypeptides
as helices, b sheets or in user-defined
conformations. |
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Nucleotide |
Accesses a library of nucleotide bases for construction of single
or double stranded DNA or RNA as helices or in user-defined conformations. |
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Transition States |
Provides guess for transition states by pattern matching to an extensive
library of precalculated structures. The user needs only to specify
reactant(s) and "reaction arrows". The "fallback"
is the linear synchronous transit method. |
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Library |
Accesses a user-defined library of structures to initiate building. |
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Substitution |
Facilitates construction of related sets of molecules by substituting
a "parent" molecule. |
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Cambridge Structural
Database |
Accesses the Cambridge
Structural Database (CSD)* of >225K experimental X-ray crystal
structures for organic and organometallic molecules, together with
their literature references. Optionally adds hydrogens and refines
hydrogen positions.
* CSD needs to be licensed from the Cambridge Crystallographic
Data Centre or one of its distributors. |
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Structural Refinement |
Allows fast minimization inside the builders using either SYBYL
or MMFF94 molecular mechanics. |
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