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Hi,
First of all, thank you for freely making available to the scientific community the XLPFE code. I'd like to ask you about how the pocket protein pdb files for every proteins-ligand complexes cont…
mglgc updated
2 months ago
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Some POs such as PLANP and MP represent lesions. PLANP in particular needs to represent lesions and their very particular shape. In MP, some lesions are represented as process phenotypes (example:[ sk…
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The authors present a python PB solver based on a fast multipole method library and a Galerkin boundary element method package. The method integrates a python interface with optimized computational ke…
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I've noticed that under certain conditions, `StochasticSystem.evolve()` can produce negative counts which should not be possible if I'm not mistaken. I've pushed a branch (`neg-counts`) which has a s…
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- At least one member from each software package development community involved in the comparison should participate, e.g. Standard for performance comparisons of biomolecular simulations,
- When pr…
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Hi Adam. I think I found an AlogP_86 similar to the Discovery Studio from a CDK Java library (http://cdk.github.io/cdk/latest/docs/api/index.html; see AlogPdescriptor section). If you can implement i…
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I reorganized high level class structure in va-spec to support the ValueEntity vs ExtensibleEntity distinction, and better align with what is in core-source model. But there is not yet complete alig…
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Dear Sir/Ma'am,
I installed the vermouth package (https://pypi.org/project/vermouth/ ), and added the path in bashrc file in my ubuntu pc, If I run martinize2 commandline, it was showing the martin…
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What other models do we want to support? ANI is done and SchNet is nearing completion. What are the next top priorities?
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Darren Creek and his lab have carried out metabolomics work on several OSM compounds (see #469 for background). Darren constructed a powerpoint of the results (below) and provided the following commen…