auto_martini
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tbereau
Automatic MARTINI parametrization of small organic molecules
Could [molecular_rectifier](https://github.com/matteoferla/molecular_rectifier) be of practical use to auto_martini?
Hello! I have just installed the packages as the README file mentioned. I type "python auto_martini" to test, but it seems that your code is based on python 2. My...
Hi Tristan, First of all, I would like to thank you for your program Auto_martini. My problem is that I'm trying to use this script to coarse grain a small...
Hi, I am using auto_martini dev branch and after hitting following command: "python -m auto_martini --smi "N1=C(N)NN=C1N" --mol GUA --top GUA.itp"" I got following error: "/usr/local/lib/python3.9/site-packages/auto_martini-0.0.2-py3.9-macosx-10.14-x86_64.egg/auto_martini/solver.py:112: VisibleDeprecationWarning: Creating an ndarray...
Hi, I'm trying to convert from atomistic to coarse grained a small molecule but I got errors and I don't know how to solve them. I have installed ato-martini with...
Hello, I am typing "Python auto_martini -- SDF p4. SDF --mol dox --verbose --fpred" command with an error in the picture and no verbose output.Also, I tried to coarely granulated...
I found that the latest version is not the same as the old version of the beads. Such as the molecular：O(CCOC(=O)c1ccccc1)CO The new version divides：SN0 SN0 SN0 P1 P1 The...
hello, someone can help me please. I am still new in the use of python I was unable to find the sanifix4 module when I installed auto-martini. Then I use...
Hi, I wish to use auto-martini for getting CG file for my drug. I tried to use the example given here. However, I am getting following error- python auto_martini --smi...
hello, someone can help me please. I am still new in the use of python Boost.Python.ArgumentError: Python argument types in rdkit.Chem.rdmolops.AddHs(NoneType) did not match C++ signature: AddHs(RDKit::ROMol mol, bool explicitOnly=False,...
