Leela S. Dodda leelasd
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leelasd
/ MD_using_ANI1cxx.py
Created
June 12, 2021 01:16
— forked from wiederm/MD_using_ANI1cxx.py
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| from openmmtools.constants import kB | |
| from simtk import unit | |
| import numpy as np | |
| from tqdm import tqdm | |
| from IPython.core.display import display, HTML | |
| from IPython.display import SVG | |
| from rdkit.Chem.Draw import IPythonConsole | |
| import mdtraj as md | |
| #from utils import * | |
| import nglview |
leelasd
/ schnet_pred_edge.py
Created
June 12, 2021 01:15
— forked from n-yoshikawa/schnet_pred_edge.py
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| import torch | |
| import torch.nn as nn | |
| from torch.nn import Softplus | |
| from torch.utils.data import Dataset, DataLoader | |
| import dgl | |
| import dgl.function as fn | |
| from dgl.batched_graph import sum_nodes | |
| from dgl.data.chem.utils import mol_to_complete_graph | |
| import numpy as np | |
| from collections import defaultdict |
leelasd
/ Clustering Methods.ipynb
Created
October 27, 2020 22:59
— forked from greglandrum/Clustering Methods.ipynb
Clustering Methods.ipynb
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leelasd
/ MCS Pharmacophore.ipynb
Created
October 27, 2020 22:58
— forked from greglandrum/MCS Pharmacophore.ipynb
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leelasd
/ Show_Ph4_Features_in_PyMOL.ipynb
Created
October 27, 2020 22:56
— forked from greglandrum/Show_Ph4_Features_in_PyMOL.ipynb
Show_Ph4_Features_in_PyMOL.ipynb
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leelasd
/ KNIME_from_Jupyter_demo.ipynb
Created
October 27, 2020 22:55
— forked from greglandrum/KNIME_from_Jupyter_demo.ipynb
KNIME from Jupyter_demo.ipynb
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leelasd
/ Taka_ConstrainedEmbedding.ipynb
Created
October 27, 2020 22:54
— forked from greglandrum/Taka_ConstrainedEmbedding.ipynb
Taka_ConstrainedEmbedding.ipynb
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leelasd
/ iwatobipen_reactions_and_coordinates.ipynb
Created
October 27, 2020 22:52
— forked from greglandrum/iwatobipen_reactions_and_coordinates.ipynb
iwatobipen_reactions_and_coordinates
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leelasd
/ Schmidtke_ReversingReactions.ipynb
Created
October 27, 2020 22:52
— forked from greglandrum/Schmidtke_ReversingReactions.ipynb
Schmidtke_ReversingReactions.ipynb
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leelasd
/ SAR Tables.ipynb
Created
October 27, 2020 22:51
— forked from greglandrum/SAR Tables.ipynb
SAR Tables.ipynb
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