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I am trying to test this model on some new antigens.
In con_pdb_dict_AgAb.pickle there are three versions of data, of sizes 3, 46, 66 respectively.
Could you add some documents on these features…
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Hi, Dr Dalum, I have some problems regarding the calculation procedure, could you help me out?
1. About data generation.
cols = gen_bands(Helicene(N=7), xsymbol=:δz, bounds=(0.5, 1.0), nsamples=…
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Acid should heat organism.
Realism, in real life creating heat while reacting.
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This sim requires that all possible molecules and molecule structures are defined prior to being built. This data is stored in `js/data` and was derived from [PubChem](https://pubchem.ncbi.nlm.nih.gov…
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_Taken from https://github.com/openforcefield/openforcefields/pull/27_
**Jeff needs to add more detail to this bug report. It's not clear if we should expect good behavior for pentavalent phospho…
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Project: ENCODE
So - libraries for next-generation sequencing used to all be made by hand. However, we are starting to see the emergence of platforms (machines) which do the library construction i…
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Dear developer,
We are getting the molecule results from synthemol in the step of molecule generation. However, we noticed that some high-score molecules have missing information for the building …
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Greetings,
The make3D function for molecules appears to be failing with some metals. It does not happen with every metal in my data set but I have attached an example metal of where is does fail.
…
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Currently, we collect the torsion QM data using the CLI interface to torsiondrive and we run each grid point optimisation in series which can be quite slow even for simple small molecules. Here I want…
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hi,
wonderful work!
According to the instructions in the README, can the target in "python pcmol/generate.py --target P29275 --device cpu" only be those included in the data/targets.txt file? If…