UnixJunkie/ACP4

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UnixJunkie/ACP4

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parany

Parallelize _anything_ //

dolog

A dumb OCaml logger

FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

minicli

Minimalist OCaml library for command line parsing

daft

DAFT Allows File Transfers

bisec-tree

Bisector tree implementation in OCaml

smi2sdf3d

3D diverse conformers generation using rdkit

ACPC

Chemoinformatics tool for ligand-based virtual screening

molenc

MolEnc: a molecular encoder using rdkit and OCaml.

interval-tree

tree for float intervals

cpmlib

Classification and Regression Performance Metrics library

dokeysto

The dumb OCaml key-value store

dimorphite_dl

Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

orxgboost

Gradient boosting for OCaml using the R xgboost package under the carpet

phashtbl

Minimalist persistent hashtbl OCaml library

bytearray

Efficient OCaml marshaling to and from bigarrays

lz4-chans

open/close binary channels with LZ4 compression in the background

mol2ecfp4

convert molecules to their ECFP4 fingerprint using rdkit

align-it

backup of silicos-it's align-it-1.0.4

orf

OCaml Random Forests

genspir

Function to generate almost uniformly points on a sphere

ocaml-ancient

trial at reviving the ancient library

hoogle_for_ocaml

Same as https://www.haskell.org/hoogle/ but for OCaml programmers

hts_shrink

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

cpu

Core pinning for OCaml

linwrap

Wrapper on top of liblinear-tools

consent

ligand-based virtual screening with consensus queries

get_line

get line at index i from file f (a missing unix command); will crash early and loud if any problem on the contrary to awk

fragger

A protein fragments picker

vector3

module for 3D vectors (implemented as a record of x, y and z floats)

oranger

Thin OCaml wrapper for the ranger (C++) random forests implementation

slist

Skip list implementation in OCaml

setcore

Deprecated; replaced by: https://github.com/UnixJunkie/cpu

UNIX-fun

Some configuration files to make life under UNIX fun

omlr

OCaml wrapper on top of R to perform Multiple Linear Regression

opmer

OPAM repository tree fingerprinter and differ using a Merkle tree

chemoinfo_recipes

Command line recipes for the working chemoinformatician

ocamlmath

import of http://www.irem.sciences.univ-nantes.fr/Calcul/Ocaml/ocamlmath-0.4.tbz

rankers

Reference implementation of the Vanishing Ranking Kernels (VRK) method

pardi

Parallel and Distributed execution of command lines, pardi !

EDTSurf

mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/

okdt

OCaml implementation of a kd-tree

line-oriented

OCaml library for basic operations on files made of lines of text

elekit2

EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor

carbon

Incomplete SMILES parser

OMG

mirror of Open Molecule Generator from https://git.code.sf.net/p/openmg/code

parpair

compute in parallel the application of one (or two) function(s) on a pair of elements

Durandal

Entropy-accelerated exact clustering of protein decoys (PDB files).

orsvm-e1071

Access the Linear or RBF kernel SVM from OCaml using the R e1071 or svmpath packages

SA_score

Synthetic Accessibility (SA) score

svmwrap

Wrapper on top of libsvm-tools

deepchem-playground

some scripts using deepchem

standardizer

almost mirror of https://github.com/flatkinson/standardiser

Jupyter Notebook

pharmer

mirror of https://svn.code.sf.net/p/pharmer/code/trunk

batpp

A dumb, source to source, preprocessor for OCaml code

onelist

OCaml implementation of a never empty list

nfsopam

wrapper shell script to run opam faster when your $HOME is served via NFS

elekit

EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.

gram-matrix-bench

Performance benchmark for Parmap and Parany

ofts

OCaml fuzzy type search

setop

set operations on unsorted text file lines, a missing UNIX command

ligprep

LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

orrandomForest

OCaml wrapper to the R randomForest package

paf

Pipes and forks

mol2-file-format-spec

MOL2 file format specification

interlig

mirror of https://bitbucket.org/clami66/interlig

findrotatable

findrotatable.pl

lbvs_no_decoys

Two datasets for Ligand-Based Virtual Screening benchmarking without decoys

PAR

Execute shell commands in a parallel and/or distributed way

odnnr

Regressor in OCaml using a Deep Neural Network

ocamlpvm

PVM bindings for OCaml

autodock-vina

mirror of vina.scripps.edu/download v1.1.2

opdb

Some PDB parsing bricks in OCaml

tox21

My copy of the Tox21 dataset

pychem

backup copy of https://code.google.com/archive/p/pychem/downloads

oplsr

OCaml wrapper to the pls R package (Partial Least Squares / PLS regression)

durandal_qcp

Durandal exact clustering for protein decoys using QCP RMSD

create-ocaml-pkg

how to quickly get an rpm or deb package for a recent version of the compiler

meta-caret

OCaml wrapper for the R caret package

arpeggio

mirror of https://bitbucket.org/harryjubb/arpeggio

novartis-realistic-train-test-split

Comes from https://pubs.acs.org/doi/10.1021/acs.jcim.9b00375

mini-ml-exercise

a toy compiler training project

mipgen

Simple Molecular Interaction Potential Generator in Python (mirror of https://sourceforge.net/projects/mipgen/)

tox21baseline

mirror of https://spotlite.nih.gov/opensource/tox21baseline.git

Open3DALIGN

mirror of https://svn.code.sf.net/p/open3dalign/open3dalign_svn/trunk

rdock

mirror of https://sourceforge.net/projects/rdock/

shlang

A DSL for operations over files

ocaml_SFS

OCaml implementation of Marc Alexa's Super-Fibonacci Spirals (CVPR 2022)

jcompoundmapper

mirror of http://jcompoundmapper.sourceforge.net/

batlist_bench_01

benchmarks for BatList's favg and fsum

aricomp

an arithmetic compressor

RetroPath3

propbox

mirror of https://bitbucket.org/dalke/propbox

filter-it

backup of silicos-it's filter-it-1.0.2

mayachemtools

mirror of http://www.mayachemtools.org/download/mayachemtools.tar.bz2 as of 25/09/2022

shape-it

backup of silicos-it's shape-it-1.0.1.tar.gz

SEED

mirror of https://gitlab.com/CaflischLab/SEED.git

PLI

mirror of https://bitbucket.org/AstexUK/pli

molecular-datasets

A collection of molecular datasets for meta-learning.

liblinear-ranksvm

mirror of https://www.csie.ntu.edu.tw/~cjlin/libsvmtools/ranksvm/liblinear-ranksvm-2.11.zip