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winMolconn v1.0.1.3 runs from a command shell in either Windows or Linux. Simple
shell usage makes all winMolconn functions available from the shell, or by running a script
file for automated processing of multiple batches. New “crash-proof” architechure prevents
one un-readable structure from crashing an entire batch. winMolconn includes a structure-file
reader that will accept strucutres as SD files, a SMILES file, or as individual mol files.
New features available in v1.0.1.3
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winMolconn v1.0.1.3 supports usage on 32 or 64 bit Linux and Windows 2000/XP
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the addition of more than 450 bond-type E-State indices
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the addition of more than 60 new E-State indices for organic functional groups
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the addition of a new set of internal hydrogen bonding E-State indices based on revised algorithms
for determining when an internal hydrogen bond is able to form.
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structures rendered as the ionized or protonated form can be treated as the equivalent neutral form
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structure files that include water or a counter-ion (single or multi-atom) are now supported
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addition of the ability to format the Molconn output file including:
- selecting which descriptors are output for a given run
- indicating the order in which descriptors will appear in the output
- output descriptor content and ordering are file-based for easy re-use
in future projects
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