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Verified Commit 4428dc43 authored by Xavier Robin's avatar Xavier Robin
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doc: SCHWED-5481 document structure format

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...@@ -7,8 +7,9 @@ Example: ost compare-ligand-structures \\ ...@@ -7,8 +7,9 @@ Example: ost compare-ligand-structures \\
-r reference.cif \\ -r reference.cif \\
--lddt-pli --rmsd --lddt-pli --rmsd
Only minimal cleanup steps are performed (remove hydrogens, and for structures Structures of polymer entities (proteins and nucleotides) can be given in PDB
only, remove unknown atoms and cleanup element column). or mmCIF format. If the structure is given in mmCIF format, only the asymmetric
unit (AU) is used for scoring.
Ligands can be given as path to SDF files containing the ligand for both model Ligands can be given as path to SDF files containing the ligand for both model
(--model-ligands/-ml) and reference (--reference-ligands/-rl). If omitted, (--model-ligands/-ml) and reference (--reference-ligands/-rl). If omitted,
...@@ -19,6 +20,12 @@ For structures given in PDB format, this is based on the HET records and is ...@@ -19,6 +20,12 @@ For structures given in PDB format, this is based on the HET records and is
normally not what you want. You should always give ligands as SDF for normally not what you want. You should always give ligands as SDF for
structures in PDB format. structures in PDB format.
Polymer/oligomeric ligands (saccharides, peptides, nucleotides) are not
supported.
Only minimal cleanup steps are performed (remove hydrogens, and for structures
of polymers only, remove unknown atoms and cleanup element column).
Ligands in mmCIF and PDB files must comply with the PDB component dictionary Ligands in mmCIF and PDB files must comply with the PDB component dictionary
definition, and have properly named residues and atoms, in order for definition, and have properly named residues and atoms, in order for
ligand connectivity to be loaded correctly. Ligands loaded from SDF files ligand connectivity to be loaded correctly. Ligands loaded from SDF files
......
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