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### Motivação
Atualmente os blocos de construção e grupos químicos são armazenados na no formato `xyz`. É possível também adicionar as informações no formato smiles também:
Para o benzeno trip…
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[24.08.2023 12:09:22] jasiu-rozowyczlowiek:
[24.08.2023 12:09:22] jasiu-rozowyczlowiek
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Did you try extracting them too? They seem to have similar files structure.
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Referencing #14 for completeness.
@UnixJunkie I have tried yet another approach to get this working. I'm happy to chat over Zoom but I really believe something is broken with the installation proce…
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### Attempted Debugging
- [X] I have read the debugging page
### Searched GitHub Issues
- [X] I have searched GitHub for the issue.
### Describe the Scenario
Hello,
I'm looking for a…
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Hi there,
I was doing the tutorial and ran the command :
prepare_dual_topology.py --config_file=step2.ini
After this I received the error message below. Do you have an idea what could be cau…
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Hello
With VDMs, it is easy to access a ODATA service. We need to use a C4C Api for which there is no such VDM.
https://api.sap.com/api/lead/overview
Also, we dont want to generate OData clien…
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**Configuration:**
- RDKit Version: 2019.03.4
- Operating system: linux
- Python version (if relevant): python3.6
- Are you using conda? yes
- If you are using conda, which channel di…
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Hi, I am a scientific application developer at RCSB.org. We would like to be able to run a command-line script to generate the JSME output SMILES string based on a given SMILES input string. We have n…