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Hello @mattodd @edwintse,
At @ersilia-os we have tried to generate new Series 4 candidates. In short, we provide two tables:
* A list of >100k molecules obtained with a generative model: [downlo…
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**Describe the bug**
Previously, we had run into issues where the `openforcefield` toolkit using the OpenEye toolkit backend perceives trivalent nitrogens as stereocenters, causing issues for loading…
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I implemented display of equivalent sets of atoms in Avogadro v2:
In the process, I realized that once you get the sets, there's no way to relate the atoms in the group back to the original molec…
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Towards the end of dynamic time steps, it will be necessary to detect when simulation steps have failed (e.g. does not meet some minimal accuracy criterion), and if so, revert the state of the system …
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We are trying to match molecule orientation with ChemDraw. Here is the aspirin molecule in Chemdraw:
and here is the aspirin molecule in Kekule's Composer widget:
We drew the molecules by…
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https://www.benevolent.com/guacamol
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I have been attempting to reproduce the results presented in the UniMol paper for molecular conformation generation. However, the results I obtained are significantly different from those reported in …
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Basics now implemented in epsman.elecStructure.EShandler(), using [CCLIB functionality](https://cclib.github.io/) on the backend.
Current status:
- Read Gamess log files OK.
- Files from writeM…
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With a .sdf file generated by openbabel, and submit this to the `sp3_filter`, I always observe two additional, though unwanted trailing lines:
``` shell
$ ./sp3_filter aspirine.sdf -c 1
read mol …
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Dear @Kohulan,
I had a look at the tool on a small SMILES set: I generated the IUPAC names with `translate_forward`, re-converted these to SMILES (using OPSIN), and checked if the structures I got …