gemmi1
Cli for gemmi library
Overview
Commands:
align
|
sequence alignment (global, pairwise, affine gap penalty) |
|---|---|
blobs
|
list unmodelled electron density blobs |
cif2mtz
|
convert structure factor mmCIF to MTZ |
cif2json
|
translate (mm)CIF to (mm)JSON |
cifdiff
|
compare tags in two (mm)CIF files |
contact
|
searches for contacts (neighbouring atoms) |
contents
|
info about content of a coordinate file (pdb, mmCIF, ...) |
convert
|
convert file (CIF - JSON, mmCIF - PDB) or modify structure |
crd
|
prepare topology file (.crd) for Refmac |
ecalc
|
calculate normalized amplitudes E |
fprime
|
calculate anomalous scattering factors f' and f" |
grep
|
search for tags in CIF file(s) |
h
|
add or remove hydrogen atoms |
json2cif
|
translate mmJSON to mmCIF |
map
|
print info or modify a CCP4 map |
map2sf
|
transform CCP4 map to map coefficients (in MTZ or mmCIF) |
mask
|
make a bulk-solvent mask in the CCP4 format |
merge
|
merge intensities from multi-record reflection file |
mondiff
|
compare two monomer CIF files |
mtz
|
print info about MTZ reflection file |
mtz2cif
|
convert MTZ to structure factor mmCIF |
reindex
|
reindex MTZ file |
residues
|
list residues from a coordinate file |
rmsz
|
validate geometry using monomer library |
sf2map
|
transform map coefficients (from MTZ or mmCIF) to map |
sfcalc
|
calculate structure factors from a model |
sg
|
info about space groups |
tags
|
list tags from CIF file(s) |
validate
|
validate CIF 1.1 syntax |
wcn
|
calculate local density / contact numbers (WCN, CN, ACN, LDM) |
xds2mtz
|
convert XDS_ASCII to MTZ |
Releases
2 releases since Debian 12 (Bookworm); the text changed 1 time.