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MolTPC

MolTPC provides a solution for fully automatic tautomer enumeration.

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Description

Besides all their conformational degrees of freedom, drug-like molecules and natural products often also undergo tautomeric interconversions. 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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Additional Project Details

Intended Audience

Healthcare Industry, Science/Research

User Interface

Console/Terminal, Command-line

Programming Language

Java

Registered

2013-04-14

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