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schwede
openstructure
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ec7ca9da
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ec7ca9da
authored
5 years ago
by
Gerardo Tauriello
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SCHWED-3964: fix actions doc layout and examples.
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79edde36
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actions/ost-compare-structures
+3
-3
3 additions, 3 deletions
actions/ost-compare-structures
modules/doc/actions.rst
+211
-237
211 additions, 237 deletions
modules/doc/actions.rst
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214 additions
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240 deletions
actions/ost-compare-structures
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ec7ca9da
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@@ -31,7 +31,7 @@ Only model structures are "Molck-ed" in CAMEO. The call to molck is as follows:
molck \\
--complib=<COMPOUND LIB> \\
--rm=hyd,oxt,unk \\
--rm=hyd,oxt,unk
,nonstd
\\
--fix-ele \\
--map-nonstd \\
--out=<OUTPUT> \\
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@@ -45,7 +45,7 @@ compare-structures as follows:
--reference <REF> \\
--output output.json \\
--molck \\
--remove oxt hyd unk \\
--remove oxt hyd unk
nonstd
\\
--clean-element-column \\
--map-nonstandard-residues \\
--structural-checks \\
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@@ -243,7 +243,7 @@ def _ParseArgs():
" * hyd - remove hydrogen atoms\n"
" * oxt - remove terminal oxygens\n"
" * nonstd - remove all residues not one of the 20\n"
"
*
standard amino acids\n"
"
standard amino acids\n"
" * unk - Remove unknown and atoms not following the\n"
" nomenclature\n"
"Defaults to hyd."))
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