Coordonnées du centre
Centre la structure moléculaire à l'origine (0,0,0). Utile pour normaliser les positions moléculaires.
Ajouter des hydrogènes
Ajoute automatiquement des atomes d'hydrogène à la structure lorsque cela est chimiquement approprié. Utile pour la conversion à partir de formats n'incluant pas explicitement d'hydrogène.
Supprimer les hydrogènes
Supprime tous les atomes d'hydrogène de la structure. Utile pour créer des représentations simplifiées ou réduire la taille des fichiers.
La taille maximale du fichier est 1,024 KB. Pour les fichiers plus volumineux, envisagez de les diviser en structures plus petites ou d'utiliser un logiciel de bureau.
Ce convertisseur prend en charge plus de 100 formats de fichiers moléculaires différents via OpenBabel. Le tableau ci-dessous présente tous les formats disponibles et leurs fonctionnalités :
Format | Description | Saisir | Sortir |
abinit | ABINIT Output Format | ✓ | |
acesin | ACES input format | | ✓ |
acesout | ACES output format | ✓ | |
acr | ACR format | ✓ | |
adf | ADF cartesian input format | | ✓ |
adfband | ADF Band output format | ✓ | |
adfdftb | ADF DFTB output format | ✓ | |
adfout | ADF output format | ✓ | |
alc | Alchemy format | ✓ | ✓ |
aoforce | Turbomole AOFORCE output format | ✓ | |
arc | Accelrys/MSI Biosym/Insight II CAR format | ✓ | |
ascii | ASCII format | | ✓ |
axsf | XCrySDen Structure Format | ✓ | |
bgf | MSI BGF format | ✓ | ✓ |
box | Dock 3.5 Box format | ✓ | ✓ |
bs | Ball and Stick format | ✓ | ✓ |
c09out | Crystal 09 output format | ✓ | |
c3d1 | Chem3D Cartesian 1 format | ✓ | ✓ |
c3d2 | Chem3D Cartesian 2 format | ✓ | ✓ |
cac | CAChe MolStruct format | | ✓ |
caccrt | Cacao Cartesian format | ✓ | ✓ |
cache | CAChe MolStruct format | | ✓ |
cacint | Cacao Internal format | | ✓ |
can | Canonical SMILES format | ✓ | ✓ |
car | Accelrys/MSI Biosym/Insight II CAR format | ✓ | |
castep | CASTEP format | ✓ | |
ccc | CCC format | ✓ | |
cdjson | ChemDoodle JSON | ✓ | ✓ |
cdx | ChemDraw binary format | ✓ | |
cdxml | ChemDraw CDXML format | ✓ | ✓ |
cht | Chemtool format | | ✓ |
cif | Crystallographic Information File | ✓ | ✓ |
ck | ChemKin format | ✓ | ✓ |
cml | Chemical Markup Language | ✓ | ✓ |
cmlr | CML Reaction format | ✓ | ✓ |
cof | Culgi object file format | ✓ | ✓ |
com | Gaussian Input | | ✓ |
confabreport | Confab report format | | ✓ |
CONFIG | DL-POLY CONFIG | ✓ | ✓ |
CONTCAR | VASP format | ✓ | ✓ |
CONTFF | MDFF format | ✓ | ✓ |
copy | Copy raw text | | ✓ |
crk2d | Chemical Resource Kit diagram(2D) | ✓ | ✓ |
crk3d | Chemical Resource Kit 3D format | ✓ | ✓ |
csr | Accelrys/MSI Quanta CSR format | | ✓ |
cssr | CSD CSSR format | | ✓ |
ct | ChemDraw Connection Table format | ✓ | ✓ |
cub | Gaussian cube format | ✓ | ✓ |
cube | Gaussian cube format | ✓ | ✓ |
dallog | DALTON output format | ✓ | |
dalmol | DALTON input format | ✓ | ✓ |
dat | Generic Output file format | ✓ | |
dmol | DMol3 coordinates format | ✓ | ✓ |
dx | OpenDX cube format for APBS | ✓ | ✓ |
ent | Protein Data Bank format | ✓ | ✓ |
exyz | Extended XYZ cartesian coordinates format | ✓ | ✓ |
fa | FASTA format | ✓ | ✓ |
fasta | FASTA format | ✓ | ✓ |
fch | Gaussian formatted checkpoint file format | ✓ | |
fchk | Gaussian formatted checkpoint file format | ✓ | |
fck | Gaussian formatted checkpoint file format | ✓ | |
feat | Feature format | ✓ | ✓ |
fh | Fenske-Hall Z-Matrix format | | ✓ |
fhiaims | FHIaims XYZ format | ✓ | ✓ |
fix | SMILES FIX format | | ✓ |
fps | FPS text fingerprint format (Dalke) | | ✓ |
fpt | Fingerprint format | | ✓ |
fract | Free Form Fractional format | ✓ | ✓ |
fs | Fastsearch format | ✓ | ✓ |
fsa | FASTA format | ✓ | ✓ |
g03 | Gaussian Output | ✓ | |
g09 | Gaussian Output | ✓ | |
g16 | Gaussian Output | ✓ | |
g92 | Gaussian Output | ✓ | |
g94 | Gaussian Output | ✓ | |
g98 | Gaussian Output | ✓ | |
gal | Gaussian Output | ✓ | |
gam | GAMESS Output | ✓ | |
gamess | GAMESS Output | ✓ | |
gamin | GAMESS Input | ✓ | ✓ |
gamout | GAMESS Output | ✓ | |
gau | Gaussian Input | | ✓ |
gjc | Gaussian Input | | ✓ |
gjf | Gaussian Input | | ✓ |
got | GULP format | ✓ | |
gpr | Ghemical format | ✓ | ✓ |
gr96 | GROMOS96 format | | ✓ |
gro | GRO format | ✓ | ✓ |
gukin | GAMESS-UK Input | ✓ | ✓ |
gukout | GAMESS-UK Output | ✓ | ✓ |
gzmat | Gaussian Z-Matrix Input | ✓ | ✓ |
hin | HyperChem HIN format | ✓ | ✓ |
HISTORY | DL-POLY HISTORY | ✓ | |
inchi | InChI format | ✓ | ✓ |
inchikey | InChIKey | | ✓ |
inp | GAMESS Input | ✓ | ✓ |
ins | ShelX format | ✓ | |
jin | Jaguar input format | ✓ | ✓ |
jout | Jaguar output format | ✓ | |
k | Compare molecules using InChI | | ✓ |
lmpdat | The LAMMPS data format | | ✓ |
log | Generic Output file format | ✓ | |
lpmd | LPMD format | ✓ | ✓ |
mae | Maestro format | ✓ | ✓ |
maegz | Maestro format | ✓ | ✓ |
mcdl | MCDL format | ✓ | ✓ |
mcif | Macromolecular Crystallographic Info | ✓ | ✓ |
MDFF | MDFF format | ✓ | ✓ |
mdl | MDL MOL format | ✓ | ✓ |
ml2 | Sybyl Mol2 format | ✓ | ✓ |
mmcif | Macromolecular Crystallographic Info | ✓ | ✓ |
mmd | MacroModel format | ✓ | ✓ |
mmod | MacroModel format | ✓ | ✓ |
mna | Multilevel Neighborhoods of Atoms (MNA) | | ✓ |
mol | MDL MOL format | ✓ | ✓ |
mol2 | Sybyl Mol2 format | ✓ | ✓ |
mold | Molden format | ✓ | ✓ |
molden | Molden format | ✓ | ✓ |
molf | Molden format | ✓ | ✓ |
molreport | Open Babel molecule report | | ✓ |
moo | MOPAC Output format | ✓ | |
mop | MOPAC Cartesian format | ✓ | ✓ |
mopcrt | MOPAC Cartesian format | ✓ | ✓ |
mopin | MOPAC Internal | ✓ | ✓ |
mopout | MOPAC Output format | ✓ | |
mp | Molpro input format | | ✓ |
mpc | MOPAC Cartesian format | ✓ | ✓ |
mpd | MolPrint2D format | | ✓ |
mpo | Molpro output format | ✓ | |
mpqc | MPQC output format | ✓ | |
mpqcin | MPQC simplified input format | | ✓ |
mrv | Chemical Markup Language | ✓ | ✓ |
msi | Accelrys/MSI Cerius II MSI format | ✓ | |
msms | M.F. Sanner's MSMS input format | | ✓ |
nul | Outputs nothing | | ✓ |
nw | NWChem input format | | ✓ |
nwo | NWChem output format | ✓ | |
orca | ORCA output format | ✓ | |
orcainp | ORCA input format | | ✓ |
out | Generic Output file format | ✓ | |
outmol | DMol3 coordinates format | ✓ | ✓ |
output | Generic Output file format | ✓ | |
paint | Painter format | | ✓ |
pc | PubChem format | ✓ | |
pcjson | PubChem JSON | ✓ | ✓ |
pcm | PCModel Format | ✓ | ✓ |
pdb | Protein Data Bank format | ✓ | ✓ |
pdbqt | AutoDock PDBQT format | ✓ | ✓ |
png | PNG 2D depiction | | ✓ |
pointcloud | Point cloud on VDW surface | | ✓ |
pos | POS cartesian coordinates format | ✓ | |
POSCAR | VASP format | ✓ | ✓ |
POSFF | MDFF format | ✓ | ✓ |
pov | POV-Ray input format | | ✓ |
pqr | PQR format | ✓ | ✓ |
pqs | Parallel Quantum Solutions format | ✓ | ✓ |
prep | Amber Prep format | ✓ | |
pwscf | PWscf format | ✓ | |
qcin | Q-Chem input format | | ✓ |
qcout | Q-Chem output format | ✓ | |
report | Open Babel report format | | ✓ |
res | ShelX format | ✓ | |
rinchi | RInChI | | ✓ |
rsmi | Reaction SMILES format | ✓ | ✓ |
rxn | MDL RXN format | ✓ | ✓ |
sd | MDL MOL format | ✓ | ✓ |
sdf | MDL MOL format | ✓ | ✓ |
siesta | SIESTA format | ✓ | |
smi | SMILES format | ✓ | ✓ |
smiles | SMILES format | ✓ | ✓ |
smy | SMILES format using Smiley parser | ✓ | |
stl | STL 3D-printing format | | ✓ |
svg | SVG 2D depiction | | ✓ |
sy2 | Sybyl Mol2 format | ✓ | ✓ |
t41 | ADF TAPE41 format | ✓ | |
tdd | Thermo format | ✓ | ✓ |
text | Read and write raw text | ✓ | ✓ |
therm | Thermo format | ✓ | ✓ |
tmol | TurboMole Coordinate format | ✓ | ✓ |
txt | Title format | ✓ | ✓ |
txyz | Tinker XYZ format | ✓ | ✓ |
unixyz | UniChem XYZ format | ✓ | ✓ |
VASP | VASP format | ✓ | ✓ |
vmol | ViewMol format | ✓ | ✓ |
wln | Wiswesser Line Notation | ✓ | |
xed | XED format | | ✓ |
xml | General XML format | ✓ | |
xsf | XCrySDen Structure Format | ✓ | |
xyz | XYZ cartesian coordinates format | ✓ | ✓ |
yob | YASARA.org YOB format | ✓ | ✓ |
zin | ZINDO input format | | ✓ |