On Mon, 2007-01-29 at 10:01 +, Robert Stones wrote:
> 'The side effect of this approach is that a molecule like 2,3-dimethyl
> benzene will not be split into any fragments. On the other hand if the
> molecule is split on terminal bonds, we would only include the large
> fragment (and not th
On Mon, 2007-01-29 at 14:03 +0200, Nina Jeliazkova wrote:
> Hello,
>
> Egon Willighagen <[EMAIL PROTECTED]> wrote:
>
> > On Sunday 28 January 2007 21:58, Rajarshi Guha wrote:
> > > Invariably I will know the names of my SD tags, so I can always create a
> > > temporary HashMap and extract the rel
Egon Willighagen <[EMAIL PROTECTED]> wrote:
> On Monday 29 January 2007, Nina Jeliazkova wrote:
> > Some solutions to be discussed:
> > - introduce something like "translator facility" to perform translation
> > property_name_in_file -> property_name_to_use_in_this_software
> >
> > - separate prop
On Monday 29 January 2007, Nina Jeliazkova wrote:
> Some solutions to be discussed:
> - introduce something like "translator facility" to perform translation
> property_name_in_file -> property_name_to_use_in_this_software
>
> - separate properties into different Hashmaps - like identifiers (cas,
Hello,
Egon Willighagen <[EMAIL PROTECTED]> wrote:
> On Sunday 28 January 2007 21:58, Rajarshi Guha wrote:
> > Invariably I will know the names of my SD tags, so I can always create a
> > temporary HashMap and extract the relevant properties via getProperty()
> > and populate the HashMap and then
Hi
Found the 'Fragmenting a molecule' section on the Snippets website very
useful: http://cheminfo.informatics.indiana.edu/~rguha/code/java/
I tried it on some molecules with aromatic rings but did not cleave
certain bonds as expected from your comments.
'The side effect of this approach is t
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