Difference between revisions of "Test Set Construction SB2024 V1 DOCK6.10 A"
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==I.Introduction== | ==I.Introduction== | ||
| − | A key development for this tutorial is bookkeeping scripts to manage the count of heavy atoms during processing and indicate unaccounted changes. | + | A key development for this tutorial is bookkeeping scripts to manage the count of heavy atoms during processing and indicate unaccounted changes. Test cases are also included which should be visually inspected for indicated elements to be sure that processing occurred as expected. |
==II.Test Cases== | ==II.Test Cases== | ||
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Revision as of 19:37, 1 February 2024
!!!!!!Under Construction!!!!!!
The purpose of this tutorial is to develop a uniform method for adding systems to the Rizzo Lab test set, and rebuilding the set from initial files. This is the protocol to be used by all lab members. If the protocol is changed, a new tutorial should be made, preserving this tutorial.
I.Introduction
A key development for this tutorial is bookkeeping scripts to manage the count of heavy atoms during processing and indicate unaccounted changes. Test cases are also included which should be visually inspected for indicated elements to be sure that processing occurred as expected.
II.Test Cases
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Tutorial Written By: Christopher Corbo, Rizzo Lab, Stony Brook University (2024)
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