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### Issue summary
when I try to install gnina on CentOS7 linux system on XShell which has CUDA11,8, it raises error when "cmake .."
-- The C compiler identification is GNU 7.4.0
-- The CXX compil…
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SMARTS are already in many chemistry frameworks, such as CDK, babel, chemaxon etc.
Instead of SIMILES use SMARTS.
Example:
https://github.com/openbabel/openbabel/blob/master/data/SMARTS_InteLigan…
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My code doesn't seem to work
```
function func(){
var conv = new OpenBabel.ObConversionWrapper();
try
{
var inData = "C(Cl)(=O)CCC(=O)Cl";
conv.setInFormat('', 'smi'…
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See here for reasons: https://www.gnu.org/licenses/license-list.en.html
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Hello,
I am attempting to install ChemmineOB in R from Bioconductor, but I keep running into the following error message:
ChemmineOB.cpp:1569:10: fatal error: 'openbabel/obutil.h' file not found
…
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#25 を対応しようとした際に気づいたこと。
#### 背景
現在、fragdock::Bond.is_rotor は OpenBabel.OBBond.IsRotor() 関数の出力をそのまま利用している。この関数をデフォルトで使う限り、環に含まれる結合は全て false を返す。
> Is the bond a rotatable bond? Currently, this fu…
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When I want to run the example Al-ZrAl-CuAl_pd_lammps/, it shows error information like below.
Error reading input file.
Quitting...
How can I know what the specific error is?
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Ubuntu 22.04.4 LTS,
GCC: v12
## Expected Behavior
Compile without errors.
Command used:
`cmake ../o…
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Error executing job with overrides: []
Traceback (most recent call last):
File "/Data/RoseTTAFold2NA/RoseTTAFold-All-Atom-2/RoseTTAFold-All-Atom/rf2aa/run_inference.py", line 206, in main
run…
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Hi, I was trying to add hydrogens to a protein's PDB file with obabel using -p option and got every TRP residues with wrong hydrogens.
`obabel input.pdb -O output.pdb -p 7.4`
Here is the PyMOL v…