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Hi,
I am wondering whether TOGA can also be used to estimate gene age (when different genes appeared in the tree). I know gene_age-dating pipeline (https://github.com/Zhanglab-IOZ/SBP_age-dating/b…
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It is somewhat popular to build software with `-flto` in CFLAGS / FCFLAGS / LDFLAGS for additional optimizations. Various linux distros either try to build all software that way by default, or permit …
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There are tools such as VMD and Avogadro which are designed to visualize molecular orbitals and charge densities. Thus, one should be able to use these tools to visualize the 1-RDM output from molecul…
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Hello, have the designed peptides been synthesized and subsequently verified through wet lab experiments? What were the results?
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Dear Author,
I hope this message finds you well.
I recently had the pleasure of reading your paper, "Learning on topological surface and geometric structure for 3D molecular generation", publish…
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Hi
I want to design a convolution graph model that returns an embedded vector from the molecular structure. In deepchem tutorials, there is a convolution graph, but it is not possible to get output v…
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…
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Dear YARP Teams,
Thank you for your work.
I'm interested in reaction mechanism generator and I have some questions.
(1)Can I use YARP with periodic boundary conditions? I want to use ASE with NN …
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Thank you always
Is there a way to obtain the evaluation value of the acquisition function, not just the mean and variance of the predicted results obtained with the .ask function? I want to use it…
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Further to the design conversations over at #4 this might be an interesting source of some potential targets?
https://pubs.acs.org/doi/10.1021/acs.jmedchem.1c01139
@edwintse @TomkUCL @jemimahaque - …