2D to 3D model building software
- Applicable for Generating 3D fragments for Patsee/Dirdif Orient – single crystal/powder - and real space methods for solving structures
- Summary list at:
- http://www.ccp14.ac.uk/solution/2d_3d_model_builders/
- E.g., CORINA (COoRdINAtes) (Use web based direct submission):
http://www2.ccc.uni-erlangen.de/software/corina/free_struct.html
Comes with a Java Molecule Editor for building up the 2D structure over the web which generates the required SMILES string from the drawn molecule. In this example a 2D tetracyline PDB file is generated: CN(C)C3C(O)=C(C(N)=O)C(O)C4(C)C(O)C2C(=O)c1c(O)cccc1C(C)(O)C2CC34
(Word of warning: the CORINA “energy minisation” may generate an inaccurate 3D model where different conformations are possible)