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Hi all.. In the Chimera source where is located the sources files for the calculation of SAS. I'm writing a python script for calculate the SAS and i want to call the Chimera's routines to do this task... Best regards -- Lic. Yasser Almeida Hernández Center of Molecular Inmunology (CIM) Nanobiology Group P.O.Box 16040, Havana, Cuba Phone: (537) 271-7933, ext. 221 ---------------------------------------------------------------- Correo FENHI
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Hi Yasser, Chimera uses the MSMS library from Michel Sanner at Scripps. The Python routines in Chimera are in chimera/share/MoleculeSurface/calcsurf.py If you are interested in surface areas you may also be interested in the Chimera "measure buriedArea" command http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#buriedAre... Python code for that is the buried_area() function in chimera/share/Measure/measure.py These Python files are in your Chimera distribution. On the Mac instead of "chimera/share" you would find them in Chimera.app/Contents/Resources/share The MSMS code does not compute solvent accessible surface (SAS) triangulations, only solvent excluded surface (SES) triangulations. The difference is that the former uses the center of a ball rolling over the molecule while the latter uses the contact point of a ball rolling over the molecule to define the surface. The MSMS code does compute the SAS surface area even though it does not compute the triangles making up the surface. Tom -------- Original Message -------- Subject: [Chimera-users] External SAS calculation From: Yasser To: chimera-users Date: 11/9/09 8:42 AM
Hi all.. In the Chimera source where is located the sources files for the calculation of SAS. I'm writing a python script for calculate the SAS and i want to call the Chimera's routines to do this task...
Best regards
participants (2)
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Tom Goddard
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Yasser Almeida Hernández