multipers 2.2.3__cp312-cp312-win_amd64.whl → 2.3.1__cp312-cp312-win_amd64.whl

multipers/data/MOL2.py

@@ -1,458 +1,458 @@
-import os
-from os import listdir
-from os.path import expanduser
-from typing import Iterable
-
-import matplotlib.pyplot as plt
-import MDAnalysis as mda
-import numpy as np
-import pandas as pd
-from joblib import Parallel, delayed
-from MDAnalysis.topology.guessers import guess_masses
-from sklearn.base import BaseEstimator, TransformerMixin
-from sklearn.preprocessing import LabelEncoder
-
-# from numba import njit
-from tqdm import tqdm
-
-import multipers as mp
-
-DATASET_PATH = expanduser("~/Datasets/")
-JC_path = DATASET_PATH + "Cleves-Jain/"
-DUDE_path = DATASET_PATH + "DUD-E/"
-
-
-# pathes = get_data_path()
-# imgs = apply_pipeline(pathes=pathes, pipeline=pipeline_img)
-# distances_to_letter, ytest = img_distances(imgs)
-
-
-def _get_mols_in_path(folder):
-    with open(folder + "/TargetList", "r") as f:
-        train_data = [folder + "/" + mol.strip() for mol in f.readlines()]
-    criterion = (
-        lambda dataset: dataset.endswith(".mol2")
-        and not dataset.startswith("final")
-        and dataset not in train_data
-    )
-    test_data = [
-        folder + "/" + dataset
-        for dataset in listdir(folder)
-        if criterion(folder + "/" + dataset)
-    ]
-    return train_data, test_data
-
-
-def get_data_path_JC(type="dict"):
-    if type == "dict":
-        out = {}
-    elif type == "list":
-        out = []
-    else:
-        raise TypeError(f"Type {out} not supported")
-    for stuff in listdir(JC_path):
-        if stuff.startswith("target_"):
-            current_letter = stuff[-1]
-            to_add = _get_mols_in_path(JC_path + stuff)
-            if type == "dict":
-                out[current_letter] = to_add
-            elif type == "list":
-                out.append(to_add)
-    decoy_folder = JC_path + "RognanRing850/"
-    to_add = [
-        decoy_folder + mol for mol in listdir(decoy_folder) if mol.endswith(".mol2")
-    ]
-    if type == "dict":
-        out["decoy"] = to_add
-    elif type == "list":
-        out.append(to_add)
-    return out
-
-
-def get_all_JC_path():
-    out = []
-    for stuff in listdir(JC_path):
-        if stuff.startswith("target_"):
-            train_data, test_data = _get_mols_in_path(JC_path + stuff)
-            out += train_data
-            out += test_data
-    decoy_folder = JC_path + "RognanRing850/"
-    out += [
-        decoy_folder + mol for mol in listdir(decoy_folder) if mol.endswith(".mol2")
-    ]
-    return out
-
-
-def split_multimol(
-    path: str,
-    mol_name: str,
-    out_folder_name: str = "splitted",
-    enforce_charges: bool = False,
-):
-    with open(path + mol_name, "r") as f:
-        lines = f.readlines()
-    splitted_mols = []
-    index = 0
-    for i, line in enumerate(lines):
-        is_last = i == len(lines) - 1
-        if line.strip() == "@<TRIPOS>MOLECULE" or is_last:
-            if i != index:
-                molecule = "".join(lines[index : i + is_last])
-                if enforce_charges:
-                    # print(f"Replaced molecule {i}")
-                    molecule = molecule.replace("NO_CHARGES", "USER_CHARGES")
-                    # print(molecule)
-                    # return
-                index = i
-                splitted_mols.append(molecule)
-    if not os.path.exists(path + out_folder_name):
-        os.mkdir(path + out_folder_name)
-    for i, mol in enumerate(splitted_mols):
-        with open(path + out_folder_name + f"/{i}.mol2", "w") as f:
-            f.write(mol)
-    return [path + out_folder_name + f"/{i}.mol2" for i in range(len(splitted_mols))]
-
-
-# @njit(parallel=True)
-def apply_pipeline(pathes: dict, pipeline):
-    img_dict = {}
-    for key, value in tqdm(pathes.items(), desc="Applying pipeline"):
-        if len(key) == 1:
-            train_paths, test_paths = value
-            train_imgs = pipeline.transform(train_paths)
-            test_imgs = pipeline.transform(test_paths)
-            img_dict[key] = (train_imgs, test_imgs)
-        else:
-            assert key == "decoy"
-            img_dict[key] = pipeline.transform(value)
-    return img_dict
-
-
-from sklearn.metrics import pairwise_distances
-
-
-def img_distances(img_dict: dict):
-    distances_to_anchors = []
-    ytest = []
-    decoy_list = img_dict["decoy"]
-    for letter, imgs in img_dict.items():
-        if len(letter) != 1:
-            continue  # decoy
-        xtrain, xtest = imgs
-        assert len(xtest) > 0
-        train_data, test_data = xtrain, np.concatenate([xtest, decoy_list])
-        D = pairwise_distances(train_data, test_data)
-        distances_to_anchors.append(D)
-        letter_ytest = np.array(
-            [letter] * len(xtest) + ["0"] * len(decoy_list), dtype="<U1"
-        )
-        ytest.append(letter_ytest)
-    return distances_to_anchors, ytest
-
-
-def get_EF_vector_from_distances(distances, ytest, alpha=0.05):
-    EF = []
-    for distance_to_anchors, letter_ytest in zip(distances, ytest):
-        indices = np.argsort(distance_to_anchors, axis=1)
-        n = indices.shape[1]
-        n_max = int(alpha * n)
-        good_indices = (
-            letter_ytest[indices[:, :n_max]] == letter_ytest[0]
-        )  ## assumes that ytest[:,0] are the good letters
-        EF_letter = good_indices.sum(axis=1) / (letter_ytest == letter_ytest[0]).sum()
-        EF_letter /= alpha
-        EF.append(EF_letter.mean())
-    return np.mean(EF)
-
-
-def EF_from_distance_matrix(
-    distances: np.ndarray, labels: list | np.ndarray, alpha: float, anchors_in_test=True
-):
-    """
-    Computes the Enrichment Factor from a distance matrix, and its labels.
-     - First axis of the distance matrix is the anchors on which to compute the EF
-     - Second axis is the test. For convenience, anchors can be put in test, if the flag anchors_in_test is set to true.
-     - labels is a table of bools, representing the the labels of the test axis of the distance matrix.
-     - alpha : the EF alpha parameter.
-    """
-    n = len(labels)
-    n_max = int(alpha * n)
-    indices = np.argsort(distances, axis=1)
-    EF_ = [
-        ((labels[idx[:n_max]]).sum() - anchors_in_test)
-        / (labels.sum() - anchors_in_test)
-        for idx in indices
-    ]
-    return np.mean(EF_) / alpha
-
-
-def EF_AUC(distances: np.ndarray, labels: np.ndarray, anchors_in_test=0):
-    if distances.ndim == 1:
-        distances = distances[None, :]
-    assert distances.ndim == 2
-    indices = np.argsort(distances, axis=1)
-    out = []
-    for i in range(1, distances.size):
-        proportion_of_good_indices = (
-            labels[indices[:, :i]].sum(axis=1).mean() - anchors_in_test
-        ) / min(i, labels.sum() - anchors_in_test)
-        out.append(proportion_of_good_indices)
-    # print(out)
-    return np.mean(out)
-
-
-def theorical_max_EF(distances, labels, alpha):
-    n = len(labels)
-    n_max = int(alpha * n)
-    num_true_labels = np.sum(
-        labels == labels[0]
-    )  ## if labels are not True / False, assumes that the first one is a good one
-    return min(n_max, num_true_labels) / alpha
-
-
-def theorical_max_EF_from_distances(list_of_distances, list_of_labels, alpha):
-    return np.mean(
-        [
-            theorical_max_EF(distances, labels, alpha)
-            for distances, labels in zip(list_of_distances, list_of_labels)
-        ]
-    )
-
-
-def plot_EF_from_distances(
-    alphas=[0.01, 0.02, 0.05, 0.1], EF=EF_from_distance_matrix, plot: bool = True
-):
-    y = np.round([EF(alpha=alpha) for alpha in alphas], decimals=2)
-    if plot:
-        _alphas = np.linspace(0.01, 1.0, 100)
-        plt.figure()
-        plt.plot(_alphas, [EF(alpha=alpha) for alpha in _alphas])
-        plt.scatter(alphas, y, c="r")
-        plt.title("Enrichment Factor")
-        plt.xlabel(r"$\alpha$" + f" = {alphas}")
-        plt.ylabel(r"$\mathrm{EF}_\alpha$" + f" = {y}")
-    return y
-
-
-def lines2bonds(
-    mol: mda.Universe, bond_types=["ar", "am", 3, 2, 1, 0], molecule_format=None
-):
-    extension = (
-        mol.filename.split(".")[-1].lower()
-        if molecule_format is None
-        else molecule_format
-    )
-    match extension:
-        case "mol2":
-            out = lines2bonds_MOL2(mol)["bond_type"]
-        case "pdb":
-            out = lines2bonds_PDB(mol)
-        case _:
-            raise Exception("Invalid, or not supported molecule format.")
-    return LabelEncoder().fit(bond_types).transform(out)
-
-
-def lines2bonds_MOL2(mol: mda.Universe):
-    _lines = open(mol.filename, "r").readlines()
-    out = []
-    index = 0
-    while index < len(_lines) and _lines[index].strip() != "@<TRIPOS>BOND":
-        index += 1
-    index += 1
-    while index < len(_lines) and _lines[index].strip()[0] != "@":
-        line = _lines[index].strip().split(" ")
-        for j, truc in enumerate(line):
-            line[j] = truc.strip()
-        # try:
-        out.append([stuff for stuff in line if len(stuff) > 0])
-        # except:
-        # 	print_lin
-        index += 1
-    out = pd.DataFrame(out, columns=["bond_id", "atom1", "atom2", "bond_type"])
-    out.set_index(["bond_id"], inplace=True)
-    return out
-
-
-def lines2bonds_PDB(mol: mda.Universe):
-    raise Exception("Not yet implemented.")
-    return
-
-
-def _mol2graphst(
-    path: str | mda.Universe, filtrations: Iterable[str], molecule_format=None
-):
-    molecule = path if isinstance(path, mda.Universe) else mda.Universe(path)
-
-    num_filtrations = len(filtrations)
-    nodes = molecule.atoms.indices.reshape(1, -1)
-    edges = molecule.bonds.dump_contents().T
-    num_vertices = nodes.shape[1]
-    num_edges = edges.shape[1]
-
-    st = mp.SimplexTreeMulti(num_parameters=num_filtrations)
-
-    ## Edges filtration
-    # edges = np.array(bonds_df[["atom1", "atom2"]]).T
-    edges_filtration = np.zeros((num_edges, num_filtrations), dtype=np.float32) - np.inf
-    for i, filtration in enumerate(filtrations):
-        match filtration:
-            case "bond_length":
-                bond_lengths = molecule.bonds.bonds()
-                edges_filtration[:, i] = bond_lengths
-            case "bond_type":
-                bond_types = lines2bonds(mol=molecule, molecule_format=molecule_format)
-                edges_filtration[:, i] = bond_types
-            case _:
-                pass
-
-    ## Nodes filtration
-    nodes_filtrations = np.zeros(
-        (num_vertices, num_filtrations), dtype=np.float32
-    ) + np.min(
-        edges_filtration, axis=0
-    )  # better than - np.inf
-    st.insert_batch(nodes, nodes_filtrations)
-
-    st.insert_batch(edges, edges_filtration)
-    for i, filtration in enumerate(filtrations):
-        match filtration:
-            case "charge":
-                charges = molecule.atoms.charges
-                st.fill_lowerstar(charges, parameter=i)
-            case "atomic_mass":
-                masses = molecule.atoms.masses
-                null_indices = masses == 0
-                if np.any(null_indices):  # guess if necessary
-                    masses[null_indices] = guess_masses(molecule.atoms.types)[
-                        null_indices
-                    ]
-                st.fill_lowerstar(-masses, parameter=i)
-            case _:
-                pass
-    st.make_filtration_non_decreasing()  # Necessary ?
-    return st
-
-
-def _mol2ripsst(
-    path: str,
-    filtrations: Iterable[str],
-    threshold=np.inf,
-    bond_types: list = ["ar", "am", 3, 2, 1, 0],
-):
-    import gudhi as gd
-
-    assert "bond_length" == filtrations[0], "Bond length has to be first for rips."
-    molecule = path if isinstance(path, mda.Universe) else mda.Universe(path)
-    num_parameters = len(filtrations)
-    st_rips = gd.RipsComplex(
-        points=molecule.atoms.positions, max_edge_length=threshold
-    ).create_simplex_tree()
-    st = mp.SimplexTreeMulti(
-        st_rips,
-        num_parameters=num_parameters,
-        default_values=[
-            bond_types.index(0) if f == "bond_type" else -np.inf
-            for f in filtrations[1:]
-        ],  # the 0 index is the label of 'no bond' in bond_types
-    )
-
-    ## Edges filtration
-    mol_bonds = molecule.bonds.indices.T
-    edges_filtration = (
-        np.zeros((mol_bonds.shape[1], num_parameters), dtype=np.float32) - np.inf
-    )
-    for i, filtration in enumerate(filtrations):
-        match filtration:
-            case "bond_type":
-                edges_filtration[:, i] = lines2bonds(
-                    mol=molecule, bond_types=bond_types
-                )
-            case "atomic_mass":
-                continue
-            case "charge":
-                continue
-            case "bond_length":
-                edges_filtration[:, i] = [st_rips.filtration(s) for s in mol_bonds.T]
-            case _:
-                raise Exception(
-                    f"Invalid filtration {filtration}. Available ones : bond_type, atomic_mass, charge, bond_length."
-                )
-    st.assign_batch_filtration(mol_bonds, edges_filtration, propagate=False)
-    min_filtration = edges_filtration.min(axis=0)
-    st.assign_batch_filtration(
-        np.asarray([list(range(st.num_vertices))], dtype=int),
-        np.asarray([min_filtration] * st.num_vertices, dtype=np.float32),
-        propagate=False,
-    )
-    ## Nodes filtration
-    for i, filtration in enumerate(filtrations):
-        match filtration:
-            case "charge":
-                charges = molecule.atoms.charges
-                st.fill_lowerstar(charges, parameter=i)
-            case "atomic_mass":
-                masses = molecule.atoms.masses
-                null_indices = masses == 0
-                if np.any(null_indices):  # guess if necessary
-                    masses[null_indices] = guess_masses(molecule.atoms.types)[
-                        null_indices
-                    ]
-                # print(masses)
-                st.fill_lowerstar(-masses, parameter=i)
-            case _:
-                pass
-    st.make_filtration_non_decreasing()  # Necessary ?
-    return st
-
-
-class Molecule2SimplexTree(BaseEstimator, TransformerMixin):
-    """
-    Transforms a list of MDA-compatible files into a list of mulitparameter simplextrees
-
-    Input
-    -----
-     X: Iterable[path_to_files:str]
-
-    Output
-    ------
-     Iterable[multipers.SimplexTreeMulti]
-
-    Parameters
-    ----------
-     - filtrations : list of filtration names. Available ones : 'charge', 'atomic_mass', 'bond_length', 'bond_type'. Others are ignored.
-     - graph : bool. If true, will use the graph given by the molecule, otherwise, a Rips Complex Based on the distance. '
-     In that case bond_length is ignored (it's the 1rst parameter).
-    """
-
-    def __init__(
-        self,
-        delayed: bool = False,
-        filtrations: Iterable[str] = [],
-        graph: bool = True,
-        n_jobs: int = 1,
-    ) -> None:
-        super().__init__()
-        self.delayed = delayed
-        self.n_jobs = n_jobs
-        self.filtrations = filtrations
-        self.graph = graph
-        self._molecule_format = None
-        return
-
-    def fit(self, X: Iterable[str], y=None):
-        if len(X) == 0:
-            return self
-        test_mol = mda.Universe(X[0])
-        self._molecule_format = test_mol.filename.split(".")[-1].lower()
-        return self
-
-    def transform(self, X: Iterable[str]):
-        _to_simplextree = _mol2graphst if self.graph else _mol2ripsst
-        to_simplex_tree = lambda path_to_mol2_file: [
-            _to_simplextree(path=path_to_mol2_file, filtrations=self.filtrations)
-        ]
-        if self.delayed:
-            return [delayed(to_simplex_tree)(path) for path in X]
-        return Parallel(n_jobs=self.n_jobs, prefer="threads")(
-            delayed(to_simplex_tree)(path) for path in X
-        )
+import os
+from os import listdir
+from os.path import expanduser
+from typing import Iterable
+
+import matplotlib.pyplot as plt
+import MDAnalysis as mda
+import numpy as np
+import pandas as pd
+from joblib import Parallel, delayed
+from MDAnalysis.topology.guessers import guess_masses
+from sklearn.base import BaseEstimator, TransformerMixin
+from sklearn.preprocessing import LabelEncoder
+
+# from numba import njit
+from tqdm import tqdm
+
+import multipers as mp
+
+DATASET_PATH = expanduser("~/Datasets/")
+JC_path = DATASET_PATH + "Cleves-Jain/"
+DUDE_path = DATASET_PATH + "DUD-E/"
+
+
+# pathes = get_data_path()
+# imgs = apply_pipeline(pathes=pathes, pipeline=pipeline_img)
+# distances_to_letter, ytest = img_distances(imgs)
+
+
+def _get_mols_in_path(folder):
+    with open(folder + "/TargetList", "r") as f:
+        train_data = [folder + "/" + mol.strip() for mol in f.readlines()]
+    criterion = (
+        lambda dataset: dataset.endswith(".mol2")
+        and not dataset.startswith("final")
+        and dataset not in train_data
+    )
+    test_data = [
+        folder + "/" + dataset
+        for dataset in listdir(folder)
+        if criterion(folder + "/" + dataset)
+    ]
+    return train_data, test_data
+
+
+def get_data_path_JC(type="dict"):
+    if type == "dict":
+        out = {}
+    elif type == "list":
+        out = []
+    else:
+        raise TypeError(f"Type {out} not supported")
+    for stuff in listdir(JC_path):
+        if stuff.startswith("target_"):
+            current_letter = stuff[-1]
+            to_add = _get_mols_in_path(JC_path + stuff)
+            if type == "dict":
+                out[current_letter] = to_add
+            elif type == "list":
+                out.append(to_add)
+    decoy_folder = JC_path + "RognanRing850/"
+    to_add = [
+        decoy_folder + mol for mol in listdir(decoy_folder) if mol.endswith(".mol2")
+    ]
+    if type == "dict":
+        out["decoy"] = to_add
+    elif type == "list":
+        out.append(to_add)
+    return out
+
+
+def get_all_JC_path():
+    out = []
+    for stuff in listdir(JC_path):
+        if stuff.startswith("target_"):
+            train_data, test_data = _get_mols_in_path(JC_path + stuff)
+            out += train_data
+            out += test_data
+    decoy_folder = JC_path + "RognanRing850/"
+    out += [
+        decoy_folder + mol for mol in listdir(decoy_folder) if mol.endswith(".mol2")
+    ]
+    return out
+
+
+def split_multimol(
+    path: str,
+    mol_name: str,
+    out_folder_name: str = "splitted",
+    enforce_charges: bool = False,
+):
+    with open(path + mol_name, "r") as f:
+        lines = f.readlines()
+    splitted_mols = []
+    index = 0
+    for i, line in enumerate(lines):
+        is_last = i == len(lines) - 1
+        if line.strip() == "@<TRIPOS>MOLECULE" or is_last:
+            if i != index:
+                molecule = "".join(lines[index : i + is_last])
+                if enforce_charges:
+                    # print(f"Replaced molecule {i}")
+                    molecule = molecule.replace("NO_CHARGES", "USER_CHARGES")
+                    # print(molecule)
+                    # return
+                index = i
+                splitted_mols.append(molecule)
+    if not os.path.exists(path + out_folder_name):
+        os.mkdir(path + out_folder_name)
+    for i, mol in enumerate(splitted_mols):
+        with open(path + out_folder_name + f"/{i}.mol2", "w") as f:
+            f.write(mol)
+    return [path + out_folder_name + f"/{i}.mol2" for i in range(len(splitted_mols))]
+
+
+# @njit(parallel=True)
+def apply_pipeline(pathes: dict, pipeline):
+    img_dict = {}
+    for key, value in tqdm(pathes.items(), desc="Applying pipeline"):
+        if len(key) == 1:
+            train_paths, test_paths = value
+            train_imgs = pipeline.transform(train_paths)
+            test_imgs = pipeline.transform(test_paths)
+            img_dict[key] = (train_imgs, test_imgs)
+        else:
+            assert key == "decoy"
+            img_dict[key] = pipeline.transform(value)
+    return img_dict
+
+
+from sklearn.metrics import pairwise_distances
+
+
+def img_distances(img_dict: dict):
+    distances_to_anchors = []
+    ytest = []
+    decoy_list = img_dict["decoy"]
+    for letter, imgs in img_dict.items():
+        if len(letter) != 1:
+            continue  # decoy
+        xtrain, xtest = imgs
+        assert len(xtest) > 0
+        train_data, test_data = xtrain, np.concatenate([xtest, decoy_list])
+        D = pairwise_distances(train_data, test_data)
+        distances_to_anchors.append(D)
+        letter_ytest = np.array(
+            [letter] * len(xtest) + ["0"] * len(decoy_list), dtype="<U1"
+        )
+        ytest.append(letter_ytest)
+    return distances_to_anchors, ytest
+
+
+def get_EF_vector_from_distances(distances, ytest, alpha=0.05):
+    EF = []
+    for distance_to_anchors, letter_ytest in zip(distances, ytest):
+        indices = np.argsort(distance_to_anchors, axis=1)
+        n = indices.shape[1]
+        n_max = int(alpha * n)
+        good_indices = (
+            letter_ytest[indices[:, :n_max]] == letter_ytest[0]
+        )  ## assumes that ytest[:,0] are the good letters
+        EF_letter = good_indices.sum(axis=1) / (letter_ytest == letter_ytest[0]).sum()
+        EF_letter /= alpha
+        EF.append(EF_letter.mean())
+    return np.mean(EF)
+
+
+def EF_from_distance_matrix(
+    distances: np.ndarray, labels: list | np.ndarray, alpha: float, anchors_in_test=True
+):
+    """
+    Computes the Enrichment Factor from a distance matrix, and its labels.
+     - First axis of the distance matrix is the anchors on which to compute the EF
+     - Second axis is the test. For convenience, anchors can be put in test, if the flag anchors_in_test is set to true.
+     - labels is a table of bools, representing the the labels of the test axis of the distance matrix.
+     - alpha : the EF alpha parameter.
+    """
+    n = len(labels)
+    n_max = int(alpha * n)
+    indices = np.argsort(distances, axis=1)
+    EF_ = [
+        ((labels[idx[:n_max]]).sum() - anchors_in_test)
+        / (labels.sum() - anchors_in_test)
+        for idx in indices
+    ]
+    return np.mean(EF_) / alpha
+
+
+def EF_AUC(distances: np.ndarray, labels: np.ndarray, anchors_in_test=0):
+    if distances.ndim == 1:
+        distances = distances[None, :]
+    assert distances.ndim == 2
+    indices = np.argsort(distances, axis=1)
+    out = []
+    for i in range(1, distances.size):
+        proportion_of_good_indices = (
+            labels[indices[:, :i]].sum(axis=1).mean() - anchors_in_test
+        ) / min(i, labels.sum() - anchors_in_test)
+        out.append(proportion_of_good_indices)
+    # print(out)
+    return np.mean(out)
+
+
+def theorical_max_EF(distances, labels, alpha):
+    n = len(labels)
+    n_max = int(alpha * n)
+    num_true_labels = np.sum(
+        labels == labels[0]
+    )  ## if labels are not True / False, assumes that the first one is a good one
+    return min(n_max, num_true_labels) / alpha
+
+
+def theorical_max_EF_from_distances(list_of_distances, list_of_labels, alpha):
+    return np.mean(
+        [
+            theorical_max_EF(distances, labels, alpha)
+            for distances, labels in zip(list_of_distances, list_of_labels)
+        ]
+    )
+
+
+def plot_EF_from_distances(
+    alphas=[0.01, 0.02, 0.05, 0.1], EF=EF_from_distance_matrix, plot: bool = True
+):
+    y = np.round([EF(alpha=alpha) for alpha in alphas], decimals=2)
+    if plot:
+        _alphas = np.linspace(0.01, 1.0, 100)
+        plt.figure()
+        plt.plot(_alphas, [EF(alpha=alpha) for alpha in _alphas])
+        plt.scatter(alphas, y, c="r")
+        plt.title("Enrichment Factor")
+        plt.xlabel(r"$\alpha$" + f" = {alphas}")
+        plt.ylabel(r"$\mathrm{EF}_\alpha$" + f" = {y}")
+    return y
+
+
+def lines2bonds(
+    mol: mda.Universe, bond_types=["ar", "am", 3, 2, 1, 0], molecule_format=None
+):
+    extension = (
+        mol.filename.split(".")[-1].lower()
+        if molecule_format is None
+        else molecule_format
+    )
+    match extension:
+        case "mol2":
+            out = lines2bonds_MOL2(mol)["bond_type"]
+        case "pdb":
+            out = lines2bonds_PDB(mol)
+        case _:
+            raise Exception("Invalid, or not supported molecule format.")
+    return LabelEncoder().fit(bond_types).transform(out)
+
+
+def lines2bonds_MOL2(mol: mda.Universe):
+    _lines = open(mol.filename, "r").readlines()
+    out = []
+    index = 0
+    while index < len(_lines) and _lines[index].strip() != "@<TRIPOS>BOND":
+        index += 1
+    index += 1
+    while index < len(_lines) and _lines[index].strip()[0] != "@":
+        line = _lines[index].strip().split(" ")
+        for j, truc in enumerate(line):
+            line[j] = truc.strip()
+        # try:
+        out.append([stuff for stuff in line if len(stuff) > 0])
+        # except:
+        # 	print_lin
+        index += 1
+    out = pd.DataFrame(out, columns=["bond_id", "atom1", "atom2", "bond_type"])
+    out.set_index(["bond_id"], inplace=True)
+    return out
+
+
+def lines2bonds_PDB(mol: mda.Universe):
+    raise Exception("Not yet implemented.")
+    return
+
+
+def _mol2graphst(
+    path: str | mda.Universe, filtrations: Iterable[str], molecule_format=None
+):
+    molecule = path if isinstance(path, mda.Universe) else mda.Universe(path)
+
+    num_filtrations = len(filtrations)
+    nodes = molecule.atoms.indices.reshape(1, -1)
+    edges = molecule.bonds.dump_contents().T
+    num_vertices = nodes.shape[1]
+    num_edges = edges.shape[1]
+
+    st = mp.SimplexTreeMulti(num_parameters=num_filtrations)
+
+    ## Edges filtration
+    # edges = np.array(bonds_df[["atom1", "atom2"]]).T
+    edges_filtration = np.zeros((num_edges, num_filtrations), dtype=np.float32) - np.inf
+    for i, filtration in enumerate(filtrations):
+        match filtration:
+            case "bond_length":
+                bond_lengths = molecule.bonds.bonds()
+                edges_filtration[:, i] = bond_lengths
+            case "bond_type":
+                bond_types = lines2bonds(mol=molecule, molecule_format=molecule_format)
+                edges_filtration[:, i] = bond_types
+            case _:
+                pass
+
+    ## Nodes filtration
+    nodes_filtrations = np.zeros(
+        (num_vertices, num_filtrations), dtype=np.float32
+    ) + np.min(
+        edges_filtration, axis=0
+    )  # better than - np.inf
+    st.insert_batch(nodes, nodes_filtrations)
+
+    st.insert_batch(edges, edges_filtration)
+    for i, filtration in enumerate(filtrations):
+        match filtration:
+            case "charge":
+                charges = molecule.atoms.charges
+                st.fill_lowerstar(charges, parameter=i)
+            case "atomic_mass":
+                masses = molecule.atoms.masses
+                null_indices = masses == 0
+                if np.any(null_indices):  # guess if necessary
+                    masses[null_indices] = guess_masses(molecule.atoms.types)[
+                        null_indices
+                    ]
+                st.fill_lowerstar(-masses, parameter=i)
+            case _:
+                pass
+    st.make_filtration_non_decreasing()  # Necessary ?
+    return st
+
+
+def _mol2ripsst(
+    path: str,
+    filtrations: Iterable[str],
+    threshold=np.inf,
+    bond_types: list = ["ar", "am", 3, 2, 1, 0],
+):
+    import gudhi as gd
+
+    assert "bond_length" == filtrations[0], "Bond length has to be first for rips."
+    molecule = path if isinstance(path, mda.Universe) else mda.Universe(path)
+    num_parameters = len(filtrations)
+    st_rips = gd.RipsComplex(
+        points=molecule.atoms.positions, max_edge_length=threshold
+    ).create_simplex_tree()
+    st = mp.SimplexTreeMulti(
+        st_rips,
+        num_parameters=num_parameters,
+        default_values=[
+            bond_types.index(0) if f == "bond_type" else -np.inf
+            for f in filtrations[1:]
+        ],  # the 0 index is the label of 'no bond' in bond_types
+    )
+
+    ## Edges filtration
+    mol_bonds = molecule.bonds.indices.T
+    edges_filtration = (
+        np.zeros((mol_bonds.shape[1], num_parameters), dtype=np.float32) - np.inf
+    )
+    for i, filtration in enumerate(filtrations):
+        match filtration:
+            case "bond_type":
+                edges_filtration[:, i] = lines2bonds(
+                    mol=molecule, bond_types=bond_types
+                )
+            case "atomic_mass":
+                continue
+            case "charge":
+                continue
+            case "bond_length":
+                edges_filtration[:, i] = [st_rips.filtration(s) for s in mol_bonds.T]
+            case _:
+                raise Exception(
+                    f"Invalid filtration {filtration}. Available ones : bond_type, atomic_mass, charge, bond_length."
+                )
+    st.assign_batch_filtration(mol_bonds, edges_filtration, propagate=False)
+    min_filtration = edges_filtration.min(axis=0)
+    st.assign_batch_filtration(
+        np.asarray([list(range(st.num_vertices))], dtype=int),
+        np.asarray([min_filtration] * st.num_vertices, dtype=np.float32),
+        propagate=False,
+    )
+    ## Nodes filtration
+    for i, filtration in enumerate(filtrations):
+        match filtration:
+            case "charge":
+                charges = molecule.atoms.charges
+                st.fill_lowerstar(charges, parameter=i)
+            case "atomic_mass":
+                masses = molecule.atoms.masses
+                null_indices = masses == 0
+                if np.any(null_indices):  # guess if necessary
+                    masses[null_indices] = guess_masses(molecule.atoms.types)[
+                        null_indices
+                    ]
+                # print(masses)
+                st.fill_lowerstar(-masses, parameter=i)
+            case _:
+                pass
+    st.make_filtration_non_decreasing()  # Necessary ?
+    return st
+
+
+class Molecule2SimplexTree(BaseEstimator, TransformerMixin):
+    """
+    Transforms a list of MDA-compatible files into a list of mulitparameter simplextrees
+
+    Input
+    -----
+     X: Iterable[path_to_files:str]
+
+    Output
+    ------
+     Iterable[multipers.SimplexTreeMulti]
+
+    Parameters
+    ----------
+     - filtrations : list of filtration names. Available ones : 'charge', 'atomic_mass', 'bond_length', 'bond_type'. Others are ignored.
+     - graph : bool. If true, will use the graph given by the molecule, otherwise, a Rips Complex Based on the distance. '
+     In that case bond_length is ignored (it's the 1rst parameter).
+    """
+
+    def __init__(
+        self,
+        delayed: bool = False,
+        filtrations: Iterable[str] = [],
+        graph: bool = True,
+        n_jobs: int = 1,
+    ) -> None:
+        super().__init__()
+        self.delayed = delayed
+        self.n_jobs = n_jobs
+        self.filtrations = filtrations
+        self.graph = graph
+        self._molecule_format = None
+        return
+
+    def fit(self, X: Iterable[str], y=None):
+        if len(X) == 0:
+            return self
+        test_mol = mda.Universe(X[0])
+        self._molecule_format = test_mol.filename.split(".")[-1].lower()
+        return self
+
+    def transform(self, X: Iterable[str]):
+        _to_simplextree = _mol2graphst if self.graph else _mol2ripsst
+        to_simplex_tree = lambda path_to_mol2_file: [
+            _to_simplextree(path=path_to_mol2_file, filtrations=self.filtrations)
+        ]
+        if self.delayed:
+            return [delayed(to_simplex_tree)(path) for path in X]
+        return Parallel(n_jobs=self.n_jobs, prefer="threads")(
+            delayed(to_simplex_tree)(path) for path in X
+        )