23 lines
953 B
Plaintext
23 lines
953 B
Plaintext
#%Module1.0
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module-whatis "PanDDA 2: multi-dataset density analysis for fragment screening (pandda2.analyse)"
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module-url "https://github.com/xchem/PanDDA2"
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module-license "Apache-2.0"
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module-maintainer "Jiaxin Duan <jiaxin.duan@psi.ch>"
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module-help "
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PanDDA 2 (pandda_2_gemmi) in a self-contained python 3.9 venv, CNN scoring
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models pre-downloaded at build time. ccp4/9.0 is auto-loaded as a runtime
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dependency for pandda.inspect / pandda.export.
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Main entry point: pandda2.analyse
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NOTE: classic PanDDA 1 (panddas 0.2.x, python 2) is broken in ccp4 >= 7.1;
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upstream pins it to ccp4 7.0.72 and recommends 7.0.067 for working
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pandda.inspect / pandda.export. The ccp4/9.0 versions loaded here are
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UNVERIFIED - check inspect/export results before trusting them, or use
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PanDDA2Inspect (https://github.com/ConorFWild/PanDDA2Inspect).
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"
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setenv PANDDA2_ENV $PREFIX/venv
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prepend-path PATH $PREFIX/venv/bin
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