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Please see the attached tarball containing Crest input and output for an example that fails with the topology change error. We run Crest jobs on many organometallic complexes and frequently see this i…
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Hosting Request
- Hosting Unit(Lab) Name: Molecular Interactions
- Repository URL: https://github.com/virtual-labs/molecular-interactions-iiith/
- Branch/Tag : master/v1.1.3
- Contact Pe…
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When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with t…
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Dear moltemplate developers,
I am trying to simulate Anthracene with OPLS-AA force field in LAMMPS.
To generate the data files needed I assigned the following atom types:
- 90 (Aromatic C) fo…
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The final batch of compounds for 2017 have been shipped to Dundee for testing, including:
- a caged compound (OpenSourceMalaria/OSM_To_Do_List#510)
- the Pfizer biosynthesis compound (OpenSource…
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Hi all and thanks for this repo!
I tried to evaluate on my favorite toy (Benzamidine) and I didn't get very good performance and was curious if you had any comment on it.
![image](https://user-image…
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Saving these here because a DM Slack thread with @venkvis is not the ideal archival solution, also in case others want to comment/discuss...
* Ionic transport: https://onlinelibrary.wiley.com/doi/f…
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pombe fxn1 is picking up a mapping to cellular iron ion homeostasis KW-0409
I think to the best of current knowledge this protein is involved in iron-sulfur cluster assembly, it doesn't regulate th…
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This issue is to report that CAM KP does not respond to any of the ICEES KG-derived CURIES in [this sheet](https://docs.google.com/spreadsheets/d/1eao1dNgylcVn21b-Xjdc4JWX7JjulWY8/edit?usp=sharing&oui…
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NTR: telomerase complex assembly
descendant of?
GO:0065003 protein-containing complex assembly
I'm not sure if we are adding protein complex assembly terms but there is a big precedent.
The …