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Molecular descriptor
https://github.com/mordred-descriptor/mordred
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The /usr/local/bin/borg link is used by 2 independent formula: "brew install borg" and "brew cask install borgbackup"
brew info borg
Terminal based search engine for bash commands
https://github…
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I'm looking into differences of calculations for several chemistry software, in particular Logp.
Since Alogp is a common Qsar model based on atom center fragments contributions like described in [A.K…
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To celebrate [World Malaria Day 2018](https://www.worldmalariaday2018.org/) we are on this page highlighting what Open Source Malaria (OSM) contributors are doing to fight this terrible disease.
We…
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I think that besides the `_topol_repres_node.chemical_formula_iupac`, `_topol_repres_node.chemical_formula_moiety` and `_topol_repres_node.chemical_formula_sum` fields describing composition of a node…
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Wanted to revisit #469. The dataset quoted [http://cheminformatics.org/datasets/li/bbp2.smi] has 415 lines, and the dataset we use [https://github.com/deepchem/deepchem/blob/3a03e9586b82e8d1347454c7ff…
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Some MMFF94 energies produced by the RDKIT don't match those from the MMFF94 validation suite energies.
Ubuntu 16.04 Xenial
RDKit version: 2017.09.3 (via anaconda)
conda version : 4.4.8
conda-b…
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I'd be interested in hearing other peoples thoughts:
I am annotating some data that doesn't really fit the current values for resourceType. Here are some new resourceTypes I'd like to add; do they …
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http://doi.org/10.1021/ci500747n
Related to virtual screening #45.
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: Open Babel 2.4.1 -- Oct 20 2017 -- 06:42:45
Operating system a…
ghost updated
7 years ago