Hello,
Sure - try atom.atomicnum (pybel) or OBAtom.GetAtomicNum() (openbabel). It
returns atomic number of element (fe. C - 6).
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/6/5 Dimitri Maziuk dmaz...@bmrb.wisc.edu
Hi all,
I'm after the atom (element)
If you realy need symbol of an element in automated fassion, then there is
OBElementTable.GetSymbol( atomicnum ) that you can use.
http://openbabel.org/dev-api/classOpenBabel_1_1OBElementTable.shtml#a18907ad1590deb926b43c4f08cac9405
Pozdrawiam, | Best regards,
Maciek Wójcikowski
Yes.
etab = ob.OBElementTable()
etab.GetSymbol(6)
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/6/5 Dimitri Maziuk dmaz...@bmrb.wisc.edu
On 2013-06-05 02:54, Maciek Wójcikowski wrote:
If you realy need symbol of an element in automated fassion, then there
etab = ob.OBElementTable()
etab.GetSymbol(6)
Although I can see some benefit for Pybel to have a wrapper to handle something
like atom.element and hide all this in something more Pythonic.
(Noel, would you let me try doing this?)
-Geoff
On 06/05/2013 10:48 AM, Geoffrey Hutchison wrote:
etab = ob.OBElementTable()
etab.GetSymbol(6)
Although I can see some benefit for Pybel to have a wrapper to
handle
something like atom.element and hide all this in something more Pythonic.
(Noel, would you let me try doing this?)
While
Sounds good Geoff.
Regarding atom.isotope and others, just to note that Pybel is not
intended to wrap all of Open Babel's functionality but just the most
common (although it also wraps stuff that is awkward to use otherwise,
e.g. unitcell). A small API makes it easy to use. Where to draw the
line
Hi all,
I'm after the atom (element) type letter. What I get from pybel's
atom.type or atom.OBAtom.GetType() are O3, O2, C3, C2, etc. Is there a
function or property that returns just O's and C's?
TIA,
--
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
