-
If a chlorine atom is represented as CL instead of Cl in a file Open Babel, does not properly convert the symbol. This can easily be seen when writing the SMILES out for the file.
- [x] I believe…
-
I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: openbabel 2.4.1 py36_5 openbabel (from conda list)
Operating system and version: Ubuntu 14.04.5 LTS…
-
Look at ways to optimize the derivative code (and other parts of the code) in python
-
Hi, I found in the closed issues a notebook to run simulation with two ligands. However, my protein also has a Mn ion. Is it currently possible to run this type of simulation? If so, I should keep the…
-
is it possible to perform covalent docking with vina 1.2.3 and covalent docking based virtual screening (batch file mode)?
can I install this tool (vina 1.2.3) in windows ?
-
Hi,
I try to compile the openbabel with python-binding as following for my python virtualenv:
```
$ git clone https://github.com/openbabel/openbabel.git openbabel.git
$ cd openbabel.git
$ m…
-
I've been reading up on charge equilibration methods, specifically the EQeq method by Wilmer et al. (https://pubs.acs.org/doi/abs/10.1021/jz3008485) and looking over the code in the supporting info (w…
-
**Configuration:**
- RDKit Version: 2020.03.1
- Are you using conda? Yes
- If you are using conda, which channel did you install the rdkit from? -c rdkit
**Description:**
```{python}
from …
-
Currently micro-RNAs are extracted with transcriptional activity from databases (as subjects of RegulateAmount Statements). We should introduce a special activity type for the regulatory activity of m…
-
Hello everyone,
I was trying to filter through the SMILES with missing stereochemistry information. So I am using the below script to loop over the atoms and check if the atom is a chiral center a…
samtn updated
7 years ago