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Showing 2 open source projects for "packages"
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MolTPC
MolTPC provides a solution for fully automatic tautomer enumeration.
...Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring-chain tautomerism. MolTPC provides an adjustable and fully automatic approach for this problem. The original publication can be found on http://onlinelibrary.wiley.com/doi/10.1002/jcc.23397/full. -
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A set of utilities for working with the GAMESS Computational packages. Written in java to maximize cross platform use
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