MultiPockGA/.gitignore at main · pvaras8/MultiPockGA · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
# =========================
# Sistema / editores
# =========================
.DS_Store
Thumbs.db
.idea/
.vscode/
.ipynb_checkpoints/

# =========================
# Python
# =========================
__pycache__/
*.py[cod]
*.pyo
*.pyd
*.so

# =========================
# Entornos
# =========================
.env
.venv/
venv/
env/
conda_env/
.python-version

# =========================
# Logs / salidas temporales
# =========================
*.log
*.out
*.err
nohup.out

# =========================
# Modelos / checkpoints
# =========================
*.pt
*.pth
*.ckpt
*.bin
*.pkl
*.joblib

# =========================
# Datos y arrays grandes
# =========================

results/
outputs/
cache/
*.csv
*.tsv
*.parquet
*.feather
*.h5
*.hdf5
*.npz
*.npy

# =========================
# Química computacional / docking
# =========================
*.sdf
*.mol2
*.pdbqt
*.dlg

# OJO:
# normalmente NO ignores todos los .pdb
# porque algunos receptores/ejemplos pequeños sí pueden interesar.
# Si quieres ignorar solo resultados generados:
prepared_receptors/
docking_outputs/
poses/
vina_runs/

# =========================
# Figuras y PDFs generados
# =========================
figures/
plots/
*.pdf
*.png
*.jpg
*.jpeg
*.svg
*.out

# =========================
# Archivos de experimentos masivos
# =========================
trajectories_*.txt
attention_mean*.txt
loss_history*.txt

# =========================
# WandB / tracking
# =========================
wandb/
mlruns/
tensorboard/
runs/

# =========================
# Compresión / archivos pesados
# =========================
*.zip
*.tar
*.tar.gz
*.gz
*.bz2
*.7z

# =========================
# Builds / packaging
# =========================
build/
dist/
*.egg-info/
.eggs/

# =========================
# Tests / coverage
# =========================
.coverage
.pytest_cache/
htmlcov/

docking_vina/

*.smi

experiments/rl/docking/