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Remove unnecessary files from tests/input
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shreyas-arvindekar committed Mar 5, 2024
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6 changes: 5 additions & 1 deletion .gitignore
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examples/input/gmm/emd_22904.mrc
examples/runs
examples/nestor_params_optrep_test.yaml
test/runs
test/runs
test/excluded.None.xl.db
test/included.None.xl.db
test/missing.None.xl.db
.github/workflows/pytest.yml
6 changes: 3 additions & 3 deletions README.md
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## **Installation:**
### **Dependencies:**
* IMP (compiled from the source code). See [IMP installation](https://github.com/salilab/imp)
* Python libraries: `numpy`, `mergedeep`, `mpi4py`, `matplotlib`, `pyyaml`
* See `requirements.txt` for Python dependencies

### **NestOR installation:**
1. Compile IMP from the souce code to your choice of directory
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### Run command

1. Run the NestOR wrapper as follows:
```python pyext/src/wrapper_v5.py {nestor_param_path} {mode}```
```python pyext/src/wrapper_v6.py {nestor_param_path} {mode}```
where, `nestor_param_path` refers to the absolute path to the `nestor_params.yaml`file and mode refers to the mode of representation (`manual`/`topology`). The default choice is topology (does not need to be mentioned), If the representation is defined in the modeling script, use manual argument.

2. Run the following command:
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**Last known good IMP version:** `not tested`
**Testable:** Yes
**Parallelizeable:** Yes
**Publications:** Arvindekar, S, Pathak., A.S., Majila. K.M., Viswanath, S. Optimizing representations for integrative structural modeling using bayesian model selection. DOI: [10.1093/bioinformatics/btae106](https://doi.org/10.1093/bioinformatics/btae106).
**Publications:** Arvindekar, S., Viswanath, S. Optimizing representations for integrative structural modeling using bayesian model selection. DOI: [10.1093/bioinformatics/btae106](https://doi.org/10.1093/bioinformatics/btae106).
**_#TODO: Make the publication in appropriate format_**
1 change: 0 additions & 1 deletion test/input/15133C.pdb

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74 changes: 0 additions & 74 deletions test/input/1WCM.fasta.txt

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