> Is there an torsion angle energy minimizer in open babel?
Not per-se. There are multiple general force fields with minimizers, and you
could set up constraints to just minimize torsions and not anything else.
Hope that helps,
-Geoff
---
Thanks Rajarshi. I have updated the wiki page:
http://onschallenge.wikispaces.com/MeltingPointModel011 The fragments with
coefficients can be found here:
http://onschallenge.wikispaces.com/file/view/mpC.txt
>From the wiki page, your model has a number of non-significant features. Have
>you co
Hi there,
Is there an torsion angle energy minimizer in openbabel?
Based on some of the rotatable bond conformer generation work I suspect
there is. But I cannot seem to find it.
Many Thanks.
-
Jean-Paul Ebejer
Early Stage Researcher
On Thu, Jul 5, 2012 at 3:06 AM, 蓝鱼在嘴里 <807409...@qq.com> wrote:
> Hello，
> I want to understand the fingerprint type of FP2 in Openbabel,where can I
> find the information?For example,"0616<670>",I know which fragment it
> represents,but for "0 6 5 6 5 6 1 6 <936>",I do not know.So where can I
> f
Hi,
Just starting with this so it could be a naive question...
I'm exporting SDF files from an ActivityBase database with a lot of the
metadata, including the name and IDs as fields after the structure information.
e.g. below.
When converting this the name is lost - presumably because it's not r
>From the wiki page, your model has a number of non-significant features.
Have you considered dropping those?
On Fri, Jul 6, 2012 at 10:05 AM, Andrew Lang wrote:
> Hi Guys:
>
> Following Noel's post:
> http://baoilleach.blogspot.com/2012/03/it-all-adds-up-to-new-descriptor.html
>
>
> I've develo
Hello??
I want to understand the fingerprint type of FP2 in Openbabel,where can I find
the information?For example,"0616<670>",I know which fragment it represents,but
for "0 6 5 6 5 6 1 6 <936>",I do not know.So where can I find the instruction.
If there is someone know,please tell me.Thanks!--
Hi Guys:
Following Noel's post:
http://baoilleach.blogspot.com/2012/03/it-all-adds-up-to-new-descriptor.html
I've developed a melting point model that can be used in OpenBabel - test-set
R2: 0.67, AAE: 43.6, and RMSE: 58.1 - see attached for plugin file.
Details can be found here:
http://onsc
