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Is it possible to convert several molecules in xyz format that are in the same file to an sdf output?
For the moment, It works for me but only with single molecule per file.
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Hello! I'm just curious if QuickFF can simultaneously parameterize multiple molecules and generate a shared force field covering all of them? It seems the current use case has focused on single-mole…
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Each AWS region has a single namespace
Attempting to run multiple molecule test runs causes each run to clash with the other. Most obviously with the keypair.
This prevents molecule-ec2 being ef…
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### Name
Gregory Wolfe
### Email
gw2338@nyu.edu
### Dataset name
GDB_Databases_v2
### Authors
Tobias Fink, Lorenz C. Blum, Lars Ruddigkeit, Ruud van Deursen, Jean-Louis Reymond
### Publicati…
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I am trying to use `chemper.smirksify.SMIRKSifier` to build a list of smarts patterns from clusters for cis- and trans-butene. Based on my clustering, CC single bonds should be discriminated between c…
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## STORM Image Reconstruction Feature
### Objective
The objective of this issue is to develop a robust STORM image reconstruction feature within our existing image preprocessing GUI. This feature …
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For the `--init` process, yes I notice that the compound is initialized very slowly a long time ago because some molecules take a long time to generate the isomers. That's why to speed up the process,…
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Dear developers:
Sorry to bother you. I'm using JDFTx to simulate the adsorption of oxygen molecules under constant potential conditions, and for the same model I calculated the energy of a single p…
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**Is your feature request related to a problem? Please describe.**
As I've worked through compute implementations of single point calculations and the optimization procedures in `qcengine` I've fou…
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Implement internal coordinates for a single layer of Molecule.