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### Bug summary
In the [ molecules ] section of the topology file, if ions such as "SOD" and "CLA" are placed before the ligand, the function parmed.gromacs.GromacsTopologyFile cannot correctly proce…
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Environment:
GPU: NVIDIA RTX 3060 12GB
PyTorch Version: 2.3.1+cu118
CUDA Version: 11.8
OS: Linux Ubuntu
Python Version: 3.10.13
Amino acid : 651
I am encountering a CUDA Out of Memory erro…
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### Describe the bug
Using `set_output(transfrom="pandas")` doesn't return a pandas dataframe for the StandardScaler's `inverse_transform` method.
### Steps/Code to Reproduce
```python
from sklear…
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Hello i am trying to call the function table_to_df:
```import requests
import json
import pandas as pd
import numpy as np
from stats_can import StatsCan
sc = StatsCan()
def get_statcan_dict(u…
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Hi author,
All of my package version is same as README, but I am using a RTX 4090 GPU.
After I run this command: `python main.py --mode=0 -F=../1ypo.pdb --gpu=0 --fold=1`
I got this:
```
(gnn_d…
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https://packages.gentoo.org/arches/riscv/keyworded and https://packages.gentoo.org/arches/riscv/keyworded.atom don't display correct information about keyworded packages on this arch.
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I am having difficulty installing the kramdown package in Atom for windows using the package installer that comes with Atom. The version that is linked though Atom is 0.6.1.
Thanks.
J.
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- **1.0.0 - Major improvements aimed at improving stability**
- Consider session storage using postgres to replace redis, to solve memory problems on low-end server
- Rewrite express to Hono (im…
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I am trying to train a multiclass classification model using the following command:
```
chemprop train \
--data-path $DATASET \
--task-type multiclass \
--output-dir $MODEL_DIR \
--num-workers…
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Hi! I'm trying to run a hello world:
```
from fairchem.core import OCPCalculator
from ase.optimize import FIRE # Import your optimizer of choice
from ase.filters import FrechetCellFilter # to…