PoreMatMod.jl
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SimonEnsemble
a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacemen...
should make a video and post on YouTube showing how to perform a complete example find-replace, including data prep
When replacement is performed it is done using the first instance of a functional group found in the replacement moiety. As an example, if I want to replace a formate...
>99% of search runtime is spent on `prune!`. Up to half of that is spent on calls to `candidate_list`. Refactoring to use a Boolean matrix on the DFS stack for...
See http://molsim.info/CrystalNets.jl/dev/#Full-installation Compiling an executable would be neat, especially if the result is distributable (obviously would need Linux, Mac, and Windows versions, at least). If the executable could launch `PoreMatModGO`...
- [ ] avoid using `MultiSelect` (unstable behavior) - [x] figure out what's wrong w/ `drop_cross_pb_bonds!`
dependency conflict between PM 0.4.0 and PMM 0.2.12 causes nightly build to fail
`view_structure` drops cross-pb bonds; that makes atoms which only had a cross-pb bond disappear, because the rendering is bonds, not atoms. detect when this is happening and `nearest_image!` the atom...
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a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacemen...