Kristian Klemon kklemon

	ligand_id	smiles
	CHEMBL1087421	COC1=C(C=C2C(=C1)CCN=C2C3=CC(=C(C=C3)Cl)Cl)Cl
	CHEMBL1088633	COC1=C(C=C2C(=C1)CCN=C2C3=CC(=CC=C3)Cl)Cl
	CHEMBL1090360	C1COCCN1C2=CC(=CC=C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CS5)C6=CC(=CC=C6)NC(=O)CC7=CC=CC=C7
	CHEMBL1688215	C1=CC2=C(C=C1C3=NC(=NC=C3)N)NN=C2N
	CHEMBL1765781	CNC1=NC(=CN=C1)C2=CNC(=O)C(=C2)NC(=O)C3=CC=C(C=C3)N4CCCC4CN5CCCC5
	CHEMBL1788116	C1=CC=C2C(=C1)NC(=C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4)S2.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
	CHEMBL1929238	CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=C(C(=CC=C2)Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C
	CHEMBL1933552	CC1CCC(CN1)N2CCC3(C2)CN(C4=CC=CC=C34)C(=O)C5=CC6=C(N5)C=C(C=C6)F
	CHEMBL202930	COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=CC4=CC=CN4)C(=O)N3)O

	import torch
	import nibabel as nib
	import numpy as np
	from tensordidct import TensorDict, MemmapTensor

	files_by_modality = {
	'flair': [...]
	}

	num_files = ...

	import torch.nn as nn
	import torch.nn.functional as F


	class FlashAttentionTransformerEncoder(nn.Module):
	def __init__(
	self,
	dim_model,
	num_layers,
	num_heads=None,

	import time
	import torch
	import torch.nn as nn
	import torch.nn.functional as F


	bz = 128
	seq_len = 512
	d_model = 64
	n_heads = 8

	"""
	Sample code for residue coloring in a dash-bio 3d molecule view

	Requirements:
	- dash
	- dash-bio
	- numpy
	- biopython

	pip install dash dash-bio numpy biopython

	import torch
	import torch.distributed as dist
	import torch.multiprocessing as mp

	from torch.utils.data import IterableDataset, DataLoader


	class DistributedIterableDataset(IterableDataset):
	"""
	Example implementation of an IterableDataset that handles both multiprocessing (num_workers > 0)

	1 n02119789 kit fox, Vulpes macrotis
	2 n02100735 English setter
	3 n02096294 Australian terrier
	4 n02066245 grey whale, gray whale, devilfish, Eschrichtius gibbosus, Eschrichtius robustus
	5 n02509815 lesser panda, red panda, panda, bear cat, cat bear, Ailurus fulgens
	6 n02124075 Egyptian cat
	7 n02417914 ibex, Capra ibex
	8 n02123394 Persian cat
	9 n02125311 cougar, puma, catamount, mountain lion, painter, panther, Felis concolor
	10 n02423022 gazelle