Minor correction to typeIII pKa analysis.

samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges

https://samplchallenges.github.io

MIT License

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Closed MehtapIsik closed 6 years ago

MehtapIsik commented 6 years ago

Following updates:

Bootstrap number was increased to 10000 instead of 1000 for obtaining reproducible confidence intervals on statics.
TypeIII pKa analysis script was adjusted to work with new version of NumPy.

This PR is ready for merging.