Output format:
Alchemy
AMMP
Cambridge Data File (CSSR)
Canonical SMILES
CHARMM CRD
ChemSol
CIF
Cml
Cml 2.0
CPMD XYZ
CRT
FASTA (Sequence only)
GAMESS Cartesian
Gaussian input
GROMOS
GROMOS nm
IFF
InChI
InChI + aux
Info (Lipole, logP, PSA, Srf, Vol, etc)
Insight .car
Insight .car (Old)
MDL Molfile
MDL Molfile V3000
mmCIF
Mopac
PDB 2.2
PDB
PDB ATDL
PDB Fat (Atom types & charges)
PDB Large (> 99999 atoms)
PDBQ (Charges)
PDBQT AutoDock 4
PQR
PQR Xml
PSF X-Plor
QMC
Sybyl Mol2
VRML 1.0 Wireframe
VRML 1.0 CPK
XYZ
Surface - ILM CSV
Surface - ILM Quanta
Surface - MEP CSV
Surface - MEP Quanta
Surface - MLP/Lipophilicity CSV
Surface - MLP/Lipophilicity Quanta
Surface - VdW Biosym
Surface - VdW CSV
Surface - VdW Quanta
Assign atom types:
None
AM1BCC
AMBER
AutoDock 4
Broto & Moreau
CFF91
CHARMm
CHARMM 22 Lipid
CHARMM 22 Nulcleic Acids
CHARMM 22 Proteins
CVFF
Ghose & Crippen
GRID
H-Bond
Meng & Lewis
MM+
MM2
MM3
MMFF
MMFF
OPLS
TRIPOS
UNIV (for Gasteiger charges)
Assign Gasteiger-Marsili charges
Don't save connectivity
Add hydrogens:
No
Generic organic
Protein
Nucleic acid
Normalize coordinates
Remove hydrogens:
No
All
Apolar
Add the protein side chains
Remove waters
Surface parameters:
Probe radius:
Dot density:
Find torsions:
No
All
Flexible
Molecule file:
or enter your molecule in text format:
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