-
Add this definition for hiTanimoto file:
[hiTanimoto-_-.pdb]
-- Candidate protein for docking which:
1) Passes the Blastnfilter criteria
```
…
-
Maciej , I tried to implement oddt to student teaching with ipython notebooks and faced with wired thing:
I loaded protein
```
for ps in oddt.toolkit.readfile('pdb','/tmp/1lmp.pdb'):
if ps.molw…
-
Dear Hongjian Li and developers,
I recently stumbled upon idock and found the approach really interesting and promising. I just tried out the idock/istar webserver a few days ago and must say that I a…
rasbt updated
8 years ago
-
Create a class that calls a docking program (e.g., Vina or other OSS) to produce a Ki given an input protein/ligand system.
-
Hi there,
I am having problems when trying to use the docking tool. I follow the steps for the example on the tutorial (https://www.htmd.org/docs/tutorials/docking-simulation-generators.html), but I …
-
Try to see if my installation works using script in your paper, but autodockvina gives error. Is the parameters passed to vina normal? Thanks!
from oddt.virtualscreening import virtualscreening as vs…
-
this file:
```
@MOLECULE
ACT.pdb
7 6 0 0 0
SMALL
GASTEIGER
@ATOM
1 C -0.0720 0.0000 0.0000 C.2 0 ACT0 0.3530
2 O -0.6820 1.0560 0.0000 O.co2 …
-
Hello,
We are trying to follow the tutorial "ligand binding analysis" as a python script, but we can't use the methods that create plots (plotTrajSizes, plotTimescales, getRates): when we call them, …
-
This is a question for @cbayly13, @davidlmobley, @pgrinaway, and others to chime in on.
My original goal was to replace the OpenMM `simtk.openmm.app.ForceField` class with a works-alike class, but I …
-
Degranulation Terms
These terms are pretty much straight out of the textbook.
Although I think it's okay to allow a few days for comment, I
think that the terms can be entered pretty quickly. As …